Molecule SMILES: COC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.19699, 1.50826, 1.2475
Dipole moment mu (Debye): 2.7394
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1088.8443
Zero-point vibrational energy (Hartree): 0.132415
Internal energy at 0 K (Hartree): -458.958297
Internal energy at 298.15 K (Hartree): -458.948984
Enthalpy at 298.15 K (Hartree): -458.948039
Free energy at 298.15 K (Hartree): -458.992686
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1682.8184956961
Atomization energy at 298.15 K (kcal/mol): -1692.0836660811
Atomization enthalpy at 298.15 K (kcal/mol): -1701.56595458
Atomization free energy at 298.15 K (kcal/mol): -1568.001918948