Molecule SMILES: CC1CC2(CO)COC12
Rotational constants A, B, C (GHz): 3.07718, 1.20693, 1.02625
Dipole moment mu (Debye): 2.4887
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1243.8033
Zero-point vibrational energy (Hartree): 0.181878
Internal energy at 0 K (Hartree): -424.188601
Internal energy at 298.15 K (Hartree): -424.179389
Enthalpy at 298.15 K (Hartree): -424.178445
Free energy at 298.15 K (Hartree): -424.222801
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1963.3269413671
Atomization energy at 298.15 K (kcal/mol): -1976.2103286461
Atomization enthalpy at 298.15 K (kcal/mol): -1988.0652286741
Atomization free energy at 298.15 K (kcal/mol): -1821.9058655461