Molecule SMILES: c1c[nH]cc1CCC=O
Rotational constants A, B, C (GHz): 5.91664, 0.67586, 0.64054
Dipole moment mu (Debye): 4.1107
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1692.7985
Zero-point vibrational energy (Hartree): 0.147923
Internal energy at 0 K (Hartree): -401.994952
Internal energy at 298.15 K (Hartree): -401.986123
Enthalpy at 298.15 K (Hartree): -401.985179
Free energy at 298.15 K (Hartree): -402.030194
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1830.2247523591
Atomization energy at 298.15 K (kcal/mol): -1840.6828173531
Atomization enthalpy at 298.15 K (kcal/mol): -1850.758729366
Atomization free energy at 298.15 K (kcal/mol): -1709.461900327