Molecule SMILES: CC1=NC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.94793, 1.56228, 1.10853
Dipole moment mu (Debye): 2.6854
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1078.0225
Zero-point vibrational energy (Hartree): 0.136625
Internal energy at 0 K (Hartree): -418.037378
Internal energy at 298.15 K (Hartree): -418.029478
Enthalpy at 298.15 K (Hartree): -418.028534
Free energy at 298.15 K (Hartree): -418.069829
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1708.243277849
Atomization energy at 298.15 K (kcal/mol): -1718.395118451
Atomization enthalpy at 298.15 K (kcal/mol): -1727.878034459
Atomization free energy at 298.15 K (kcal/mol): -1592.1064221651