Molecule SMILES: O=CN1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.99659, 1.57661, 1.1188
Dipole moment mu (Debye): 6.6507
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1034.4644
Zero-point vibrational energy (Hartree): 0.113798
Internal energy at 0 K (Hartree): -453.990533
Internal energy at 298.15 K (Hartree): -453.983026
Enthalpy at 298.15 K (Hartree): -453.982082
Free energy at 298.15 K (Hartree): -454.022819
Heat capacity at 298.15 K (cal/mol K): 28.054
Atomization energy at 0 K (kcal/mol): -1542.5143858951
Atomization energy at 298.15 K (kcal/mol): -1551.135104537
Atomization enthalpy at 298.15 K (kcal/mol): -1559.432028535
Atomization free energy at 298.15 K (kcal/mol): -1439.3889293261