Molecule SMILES: OC1(CC(=O)C1)C1CN1
Rotational constants A, B, C (GHz): 3.54148, 1.05222, 1.0048
Dipole moment mu (Debye): 2.6805
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1229.826
Zero-point vibrational energy (Hartree): 0.145798
Internal energy at 0 K (Hartree): -439.057653
Internal energy at 298.15 K (Hartree): -439.048883
Enthalpy at 298.15 K (Hartree): -439.047939
Free energy at 298.15 K (Hartree): -439.091625
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1732.8943414051
Atomization energy at 298.15 K (kcal/mol): -1743.388801921
Atomization enthalpy at 298.15 K (kcal/mol): -1753.464713934
Atomization free energy at 298.15 K (kcal/mol): -1611.0785292711