Molecule SMILES: CC12C3OC(C13)C21CO1
Rotational constants A, B, C (GHz): 2.54721, 1.95404, 1.40138
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 951.8485
Zero-point vibrational energy (Hartree): 0.134769
Internal energy at 0 K (Hartree): -421.727417
Internal energy at 298.15 K (Hartree): -421.719962
Enthalpy at 298.15 K (Hartree): -421.719018
Free energy at 298.15 K (Hartree): -421.759047
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1674.6150705391
Atomization energy at 298.15 K (kcal/mol): -1685.046780155
Atomization enthalpy at 298.15 K (kcal/mol): -1694.529696163
Atomization free energy at 298.15 K (kcal/mol): -1558.323220132