Molecule SMILES: CC(O)C1=NON=C1C
Rotational constants A, B, C (GHz): 2.54179, 1.36868, 1.00842
Dipole moment mu (Debye): 3.2639
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1189.8471
Zero-point vibrational energy (Hartree): 0.134186
Internal energy at 0 K (Hartree): -455.114558
Internal energy at 298.15 K (Hartree): -455.105421
Enthalpy at 298.15 K (Hartree): -455.104477
Free energy at 298.15 K (Hartree): -455.148971
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1619.998569706
Atomization energy at 298.15 K (kcal/mol): -1629.373554166
Atomization enthalpy at 298.15 K (kcal/mol): -1638.856470174
Atomization free energy at 298.15 K (kcal/mol): -1504.836863008