Molecule SMILES: COC1C(C)C1(C)C=O
Rotational constants A, B, C (GHz): 2.0326, 1.2889, 1.00683
Dipole moment mu (Debye): 2.6831
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1303.4263
Zero-point vibrational energy (Hartree): 0.179124
Internal energy at 0 K (Hartree): -424.220502
Internal energy at 298.15 K (Hartree): -424.209937
Enthalpy at 298.15 K (Hartree): -424.208993
Free energy at 298.15 K (Hartree): -424.255955
Heat capacity at 298.15 K (cal/mol K): 37.611
Atomization energy at 0 K (kcal/mol): -1983.3451059761
Atomization energy at 298.15 K (kcal/mol): -1995.3794735781
Atomization enthalpy at 298.15 K (kcal/mol): -2007.234373606
Atomization free energy at 298.15 K (kcal/mol): -1842.7102989321