Molecule SMILES: CC1N=COCC1=NO
Rotational constants A, B, C (GHz): 2.45827, 1.46668, 1.05981
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1138.7196
Zero-point vibrational energy (Hartree): 0.136058
Internal energy at 0 K (Hartree): -455.112891
Internal energy at 298.15 K (Hartree): -455.104293
Enthalpy at 298.15 K (Hartree): -455.103349
Free energy at 298.15 K (Hartree): -455.146597
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1618.9525122031
Atomization energy at 298.15 K (kcal/mol): -1628.665724014
Atomization enthalpy at 298.15 K (kcal/mol): -1638.148640022
Atomization free energy at 298.15 K (kcal/mol): -1503.347156642