Molecule SMILES: CC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 4.97711, 1.52554, 1.21822
Dipole moment mu (Debye): 4.9899
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 970.2162
Zero-point vibrational energy (Hartree): 0.131475
Internal energy at 0 K (Hartree): -383.789518
Internal energy at 298.15 K (Hartree): -383.782269
Enthalpy at 298.15 K (Hartree): -383.781324
Free energy at 298.15 K (Hartree): -383.821021
Heat capacity at 298.15 K (cal/mol K): 27.157
Atomization energy at 0 K (kcal/mol): -1617.432057896
Atomization energy at 298.15 K (kcal/mol): -1627.103854113
Atomization enthalpy at 298.15 K (kcal/mol): -1635.993774116
Atomization free energy at 298.15 K (kcal/mol): -1510.187632251