Molecule SMILES: c1c[nH]cc1CC=O
Rotational constants A, B, C (GHz): 5.79812, 1.17481, 1.06675
Dipole moment mu (Debye): 3.7926
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1074.1275
Zero-point vibrational energy (Hartree): 0.119557
Internal energy at 0 K (Hartree): -362.707475
Internal energy at 298.15 K (Hartree): -362.700008
Enthalpy at 298.15 K (Hartree): -362.699063
Free energy at 298.15 K (Hartree): -362.740998
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1554.021018428
Atomization energy at 298.15 K (kcal/mol): -1562.667464939
Atomization enthalpy at 298.15 K (kcal/mol): -1570.964388937
Atomization free energy at 298.15 K (kcal/mol): -1454.6775586021