Molecule SMILES: CC12OC=NC1(C)C2O
Rotational constants A, B, C (GHz): 2.28471, 1.75087, 1.39815
Dipole moment mu (Debye): 2.4013
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1009.8843
Zero-point vibrational energy (Hartree): 0.146334
Internal energy at 0 K (Hartree): -439.084072
Internal energy at 298.15 K (Hartree): -439.075287
Enthalpy at 298.15 K (Hartree): -439.074343
Free energy at 298.15 K (Hartree): -439.116897
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1749.472501676
Atomization energy at 298.15 K (kcal/mol): -1759.957549557
Atomization enthalpy at 298.15 K (kcal/mol): -1770.03346157
Atomization free energy at 298.15 K (kcal/mol): -1626.936936719