Molecule SMILES: CN1CC1C1NC1C=O
Rotational constants A, B, C (GHz): 3.60831, 0.90058, 0.77803
Dipole moment mu (Debye): 3.3556
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1468.6047
Zero-point vibrational energy (Hartree): 0.157904
Internal energy at 0 K (Hartree): -419.147541
Internal energy at 298.15 K (Hartree): -419.138355
Enthalpy at 298.15 K (Hartree): -419.137411
Free energy at 298.15 K (Hartree): -419.182499
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1777.028931902
Atomization energy at 298.15 K (kcal/mol): -1788.150901418
Atomization enthalpy at 298.15 K (kcal/mol): -1798.819809436
Atomization free energy at 298.15 K (kcal/mol): -1649.094279509