Molecule SMILES: c1c2c([nH]n1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.77662, 1.25152, 1.00399
Dipole moment mu (Debye): 1.4938
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1094.5394
Zero-point vibrational energy (Hartree): 0.115757
Internal energy at 0 K (Hartree): -416.8535
Internal energy at 298.15 K (Hartree): -416.846686
Enthalpy at 298.15 K (Hartree): -416.845742
Free energy at 298.15 K (Hartree): -416.885043
Heat capacity at 298.15 K (cal/mol K): 26.348
Atomization energy at 0 K (kcal/mol): -1593.2007978611
Atomization energy at 298.15 K (kcal/mol): -1602.257007749
Atomization enthalpy at 298.15 K (kcal/mol): -1610.553931747
Atomization free energy at 298.15 K (kcal/mol): -1489.8651257771