Molecule SMILES: OC12CC1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.18123, 1.91382, 1.2713
Dipole moment mu (Debye): 3.5076
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 999.6013
Zero-point vibrational energy (Hartree): 0.12367
Internal energy at 0 K (Hartree): -437.832384
Internal energy at 298.15 K (Hartree): -437.824496
Enthalpy at 298.15 K (Hartree): -437.823552
Free energy at 298.15 K (Hartree): -437.864611
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1591.8786363981
Atomization energy at 298.15 K (kcal/mol): -1601.1494543641
Atomization enthalpy at 298.15 K (kcal/mol): -1610.039374367
Atomization free energy at 298.15 K (kcal/mol): -1482.338782831