Molecule SMILES: CC1=NC(C)(CO1)C=O
Rotational constants A, B, C (GHz): 2.77328, 1.22873, 1.15379
Dipole moment mu (Debye): 2.1017
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1174.0239
Zero-point vibrational energy (Hartree): 0.145753
Internal energy at 0 K (Hartree): -439.126071
Internal energy at 298.15 K (Hartree): -439.116814
Enthalpy at 298.15 K (Hartree): -439.11587
Free energy at 298.15 K (Hartree): -439.160574
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1775.8272521671
Atomization energy at 298.15 K (kcal/mol): -1786.0161158
Atomization enthalpy at 298.15 K (kcal/mol): -1796.092027813
Atomization free energy at 298.15 K (kcal/mol): -1654.344647312