Molecule SMILES: CC1=NC(CC=O)CO1
Rotational constants A, B, C (GHz): 3.91764, 0.87679, 0.7497
Dipole moment mu (Debye): 3.3921
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1483.91
Zero-point vibrational energy (Hartree): 0.146475
Internal energy at 0 K (Hartree): -439.120359
Internal energy at 298.15 K (Hartree): -439.111118
Enthalpy at 298.15 K (Hartree): -439.110174
Free energy at 298.15 K (Hartree): -439.156078
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -1772.2429207591
Atomization energy at 298.15 K (kcal/mol): -1782.441824536
Atomization enthalpy at 298.15 K (kcal/mol): -1792.517736549
Atomization free energy at 298.15 K (kcal/mol): -1651.523366848