Molecule SMILES: CC1OC=NC1(C)C=O
Rotational constants A, B, C (GHz): 2.10873, 1.55301, 1.42016
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1053.9603
Zero-point vibrational energy (Hartree): 0.14624
Internal energy at 0 K (Hartree): -439.116544
Internal energy at 298.15 K (Hartree): -439.107583
Enthalpy at 298.15 K (Hartree): -439.106639
Free energy at 298.15 K (Hartree): -439.150742
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1769.848973924
Atomization energy at 298.15 K (kcal/mol): -1780.223580221
Atomization enthalpy at 298.15 K (kcal/mol): -1790.299492234
Atomization free energy at 298.15 K (kcal/mol): -1648.174978824