Molecule SMILES: CC12C3CN1CC23O
Rotational constants A, B, C (GHz): 2.81115, 2.45948, 1.88727
Dipole moment mu (Debye): 1.9989
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 794.7956
Zero-point vibrational energy (Hartree): 0.142316
Internal energy at 0 K (Hartree): -363.784464
Internal energy at 298.15 K (Hartree): -363.777281
Enthalpy at 298.15 K (Hartree): -363.776337
Free energy at 298.15 K (Hartree): -363.815313
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1601.989688915
Atomization energy at 298.15 K (kcal/mol): -1612.5914534701
Atomization enthalpy at 298.15 K (kcal/mol): -1622.074996987
Atomization free energy at 298.15 K (kcal/mol): -1487.5973082511