Molecule SMILES: CC1=NC(CO1)C=O
Rotational constants A, B, C (GHz): 4.68029, 1.42392, 1.26109
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 971.1293
Zero-point vibrational energy (Hartree): 0.118279
Internal energy at 0 K (Hartree): -399.832089
Internal energy at 298.15 K (Hartree): -399.82435
Enthalpy at 298.15 K (Hartree): -399.823406
Free energy at 298.15 K (Hartree): -399.864945
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1495.541572191
Atomization energy at 298.15 K (kcal/mol): -1504.016708745
Atomization enthalpy at 298.15 K (kcal/mol): -1512.314260252
Atomization free energy at 298.15 K (kcal/mol): -1395.52354019