Molecule SMILES: CC(O)C12CC1C1CN21
Rotational constants A, B, C (GHz): 3.17275, 1.33524, 1.12814
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1145.8256
Zero-point vibrational energy (Hartree): 0.170053
Internal energy at 0 K (Hartree): -403.058299
Internal energy at 298.15 K (Hartree): -403.049697
Enthalpy at 298.15 K (Hartree): -403.048753
Free energy at 298.15 K (Hartree): -403.091314
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1869.632945068
Atomization energy at 298.15 K (kcal/mol): -1882.010560093
Atomization enthalpy at 298.15 K (kcal/mol): -1893.272464116
Atomization free energy at 298.15 K (kcal/mol): -1734.101668721