Molecule SMILES: OC1CC1N1CC1C=O
Rotational constants A, B, C (GHz): 3.41255, 0.98091, 0.84662
Dipole moment mu (Debye): 2.2716
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1352.3986
Zero-point vibrational energy (Hartree): 0.145676
Internal energy at 0 K (Hartree): -439.033069
Internal energy at 298.15 K (Hartree): -439.02428
Enthalpy at 298.15 K (Hartree): -439.023335
Free energy at 298.15 K (Hartree): -439.067222
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1717.4676601491
Atomization energy at 298.15 K (kcal/mol): -1727.950197994
Atomization enthalpy at 298.15 K (kcal/mol): -1738.025482498
Atomization free energy at 298.15 K (kcal/mol): -1595.7654271441