Molecule SMILES: COC1(CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.10104, 1.69898, 1.06739
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1129.3757
Zero-point vibrational energy (Hartree): 0.132238
Internal energy at 0 K (Hartree): -458.948898
Internal energy at 298.15 K (Hartree): -458.939448
Enthalpy at 298.15 K (Hartree): -458.938503
Free energy at 298.15 K (Hartree): -458.983911
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1676.9205386051
Atomization energy at 298.15 K (kcal/mol): -1686.0997402571
Atomization enthalpy at 298.15 K (kcal/mol): -1695.582028756
Atomization free energy at 298.15 K (kcal/mol): -1562.495527473