Molecule SMILES: COCC1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.67837, 1.20784, 0.90962
Dipole moment mu (Debye): 3.6492
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1293.6166
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -456.338322
Internal energy at 298.15 K (Hartree): -456.328526
Enthalpy at 298.15 K (Hartree): -456.327582
Free energy at 298.15 K (Hartree): -456.37368
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1760.0698736681
Atomization energy at 298.15 K (kcal/mol): -1770.8084351851
Atomization enthalpy at 298.15 K (kcal/mol): -1781.4773432031
Atomization free energy at 298.15 K (kcal/mol): -1632.130201203