Molecule SMILES: CC1OC(=O)C=CC1C
Rotational constants A, B, C (GHz): 2.44383, 1.51582, 1.11219
Dipole moment mu (Debye): 4.8357
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1146.1237
Zero-point vibrational energy (Hartree): 0.159416
Internal energy at 0 K (Hartree): -423.082869
Internal energy at 298.15 K (Hartree): -423.074256
Enthalpy at 298.15 K (Hartree): -423.073312
Free energy at 298.15 K (Hartree): -423.115916
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1897.3217796931
Atomization energy at 298.15 K (kcal/mol): -1908.803939375
Atomization enthalpy at 298.15 K (kcal/mol): -1919.472847393
Atomization free energy at 298.15 K (kcal/mol): -1768.548147767