Molecule SMILES: CC1=C(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.92712, 1.25344, 0.89195
Dipole moment mu (Debye): 0.4545
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1247.3656
Zero-point vibrational energy (Hartree): 0.134564
Internal energy at 0 K (Hartree): -421.888583
Internal energy at 298.15 K (Hartree): -421.879603
Enthalpy at 298.15 K (Hartree): -421.878659
Free energy at 298.15 K (Hartree): -421.923176
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1775.7481860331
Atomization energy at 298.15 K (kcal/mol): -1785.2229444241
Atomization enthalpy at 298.15 K (kcal/mol): -1794.7058604321
Atomization free energy at 298.15 K (kcal/mol): -1661.3156447931