Molecule SMILES: OC(C=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.43377, 1.18157, 1.02162
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1187.4627
Zero-point vibrational energy (Hartree): 0.146629
Internal energy at 0 K (Hartree): -439.039973
Internal energy at 298.15 K (Hartree): -439.031463
Enthalpy at 298.15 K (Hartree): -439.030518
Free energy at 298.15 K (Hartree): -439.07378
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1721.799982285
Atomization energy at 298.15 K (kcal/mol): -1732.457595141
Atomization enthalpy at 298.15 K (kcal/mol): -1742.532879645
Atomization free energy at 298.15 K (kcal/mol): -1599.880631166