Molecule SMILES: CN1C2C1C(=O)C2CO
Rotational constants A, B, C (GHz): 3.078, 1.21249, 1.0718
Dipole moment mu (Debye): 2.72
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1177.7673
Zero-point vibrational energy (Hartree): 0.146783
Internal energy at 0 K (Hartree): -439.042759
Internal energy at 298.15 K (Hartree): -439.034105
Enthalpy at 298.15 K (Hartree): -439.03316
Free energy at 298.15 K (Hartree): -439.076156
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1723.548222359
Atomization energy at 298.15 K (kcal/mol): -1734.1154739191
Atomization enthalpy at 298.15 K (kcal/mol): -1744.190758423
Atomization free energy at 298.15 K (kcal/mol): -1601.37159255