Molecule SMILES: ON=C1C2CC1N2C=O
Rotational constants A, B, C (GHz): 2.31166, 1.54196, 1.10563
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1089.0427
Zero-point vibrational energy (Hartree): 0.111364
Internal energy at 0 K (Hartree): -453.830705
Internal energy at 298.15 K (Hartree): -453.822798
Enthalpy at 298.15 K (Hartree): -453.821853
Free energy at 298.15 K (Hartree): -453.863541
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1442.2208774431
Atomization energy at 298.15 K (kcal/mol): -1450.590592485
Atomization enthalpy at 298.15 K (kcal/mol): -1458.886888974
Atomization free energy at 298.15 K (kcal/mol): -1339.440550824