Molecule SMILES: COC12CC1C(C)C2O
Rotational constants A, B, C (GHz): 2.963, 1.27277, 1.0695
Dipole moment mu (Debye): 1.1643
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1221.6743
Zero-point vibrational energy (Hartree): 0.180456
Internal energy at 0 K (Hartree): -424.184232
Internal energy at 298.15 K (Hartree): -424.174432
Enthalpy at 298.15 K (Hartree): -424.173487
Free energy at 298.15 K (Hartree): -424.218658
Heat capacity at 298.15 K (cal/mol K): 36.365
Atomization energy at 0 K (kcal/mol): -1960.5853545461
Atomization energy at 298.15 K (kcal/mol): -1973.0997665331
Atomization enthalpy at 298.15 K (kcal/mol): -1984.954039052
Atomization free energy at 298.15 K (kcal/mol): -1819.3060957591