Molecule SMILES: CC1(C)OC=NC1C=O
Rotational constants A, B, C (GHz): 2.3095, 1.63481, 1.22574
Dipole moment mu (Debye): 1.7634
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1065.4477
Zero-point vibrational energy (Hartree): 0.145677
Internal energy at 0 K (Hartree): -439.116259
Internal energy at 298.15 K (Hartree): -439.107283
Enthalpy at 298.15 K (Hartree): -439.106339
Free energy at 298.15 K (Hartree): -439.150428
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -1769.6701338591
Atomization energy at 298.15 K (kcal/mol): -1780.035327521
Atomization enthalpy at 298.15 K (kcal/mol): -1790.111239534
Atomization free energy at 298.15 K (kcal/mol): -1647.977940998