Molecule SMILES: CC1(C)C2COC12CO
Rotational constants A, B, C (GHz): 2.38919, 1.46169, 1.13124
Dipole moment mu (Debye): 1.8887
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1178.199
Zero-point vibrational energy (Hartree): 0.181007
Internal energy at 0 K (Hartree): -424.185316
Internal energy at 298.15 K (Hartree): -424.175864
Enthalpy at 298.15 K (Hartree): -424.174919
Free energy at 298.15 K (Hartree): -424.218996
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1961.2655743021
Atomization energy at 298.15 K (kcal/mol): -1973.9983594211
Atomization enthalpy at 298.15 K (kcal/mol): -1985.85263194
Atomization free energy at 298.15 K (kcal/mol): -1819.5181938011