Molecule SMILES: c1c2c([nH]n1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.12979, 1.65509, 1.09717
Dipole moment mu (Debye): 2.0121
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1027.1614
Zero-point vibrational energy (Hartree): 0.116502
Internal energy at 0 K (Hartree): -416.858458
Internal energy at 298.15 K (Hartree): -416.851655
Enthalpy at 298.15 K (Hartree): -416.850711
Free energy at 298.15 K (Hartree): -416.889999
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1596.3119874831
Atomization energy at 298.15 K (kcal/mol): -1605.3750999701
Atomization enthalpy at 298.15 K (kcal/mol): -1613.672023968
Atomization free energy at 298.15 K (kcal/mol): -1492.9750603811