Molecule SMILES: CC12COCC3C1CC23
Rotational constants A, B, C (GHz): 2.63639, 1.92511, 1.32704
Dipole moment mu (Debye): 1.2961
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1018.0051
Zero-point vibrational energy (Hartree): 0.184991
Internal energy at 0 K (Hartree): -387.046304
Internal energy at 298.15 K (Hartree): -387.038897
Enthalpy at 298.15 K (Hartree): -387.037953
Free energy at 298.15 K (Hartree): -387.077654
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -2010.7101459571
Atomization energy at 298.15 K (kcal/mol): -2024.72681449
Atomization enthalpy at 298.15 K (kcal/mol): -2036.581714518
Atomization free energy at 298.15 K (kcal/mol): -1867.756693158