Molecule SMILES: CCC1=CCC(=O)CC1
Rotational constants A, B, C (GHz): 3.83087, 0.9524, 0.82793
Dipole moment mu (Debye): 3.0057
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1443.1693
Zero-point vibrational energy (Hartree): 0.182692
Internal energy at 0 K (Hartree): -387.137523
Internal energy at 298.15 K (Hartree): -387.128379
Enthalpy at 298.15 K (Hartree): -387.127435
Free energy at 298.15 K (Hartree): -387.171972
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -2067.9508894281
Atomization energy at 298.15 K (kcal/mol): -2080.8775748281
Atomization enthalpy at 298.15 K (kcal/mol): -2092.732474856
Atomization free energy at 298.15 K (kcal/mol): -1926.9420870201