Molecule SMILES: c1c2c([nH]n1)CCC2=O
Rotational constants A, B, C (GHz): 3.18375, 1.61786, 1.08709
Dipole moment mu (Debye): 4.7089
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1033.265
Zero-point vibrational energy (Hartree): 0.116515
Internal energy at 0 K (Hartree): -416.860456
Internal energy at 298.15 K (Hartree): -416.853663
Enthalpy at 298.15 K (Hartree): -416.852719
Free energy at 298.15 K (Hartree): -416.891969
Heat capacity at 298.15 K (cal/mol K): 25.992
Atomization energy at 0 K (kcal/mol): -1597.5657504651
Atomization energy at 298.15 K (kcal/mol): -1606.635138042
Atomization enthalpy at 298.15 K (kcal/mol): -1614.93206204
Atomization free energy at 298.15 K (kcal/mol): -1494.2112531111