Molecule SMILES: CC1CC(O1)=NCC=O
Rotational constants A, B, C (GHz): 4.8712, 0.68803, 0.64896
Dipole moment mu (Debye): 5.0814
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1726.9414
Zero-point vibrational energy (Hartree): 0.144952
Internal energy at 0 K (Hartree): -439.094755
Internal energy at 298.15 K (Hartree): -439.085296
Enthalpy at 298.15 K (Hartree): -439.084352
Free energy at 298.15 K (Hartree): -439.130919
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1756.1761803231
Atomization energy at 298.15 K (kcal/mol): -1766.2382871381
Atomization enthalpy at 298.15 K (kcal/mol): -1776.3141991511
Atomization free energy at 298.15 K (kcal/mol): -1635.7358679171