Molecule SMILES: CC1=CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.07788, 1.37329, 0.96066
Dipole moment mu (Debye): 3.2223
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1169.2767
Zero-point vibrational energy (Hartree): 0.125122
Internal energy at 0 K (Hartree): -437.983474
Internal energy at 298.15 K (Hartree): -437.975339
Enthalpy at 298.15 K (Hartree): -437.974394
Free energy at 298.15 K (Hartree): -438.016553
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1686.6889712081
Atomization energy at 298.15 K (kcal/mol): -1695.8047944511
Atomization enthalpy at 298.15 K (kcal/mol): -1704.6940869451
Atomization free energy at 298.15 K (kcal/mol): -1577.6837553091