Molecule SMILES: CC1N=C(N)C(=O)C1O
Rotational constants A, B, C (GHz): 2.35917, 1.64529, 1.084
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1106.5399
Zero-point vibrational energy (Hartree): 0.13585
Internal energy at 0 K (Hartree): -455.181147
Internal energy at 298.15 K (Hartree): -455.172243
Enthalpy at 298.15 K (Hartree): -455.171299
Free energy at 298.15 K (Hartree): -455.21451
Heat capacity at 298.15 K (cal/mol K): 33.367
Atomization energy at 0 K (kcal/mol): -1661.783766507
Atomization energy at 298.15 K (kcal/mol): -1671.304960564
Atomization enthalpy at 298.15 K (kcal/mol): -1680.787876572
Atomization free energy at 298.15 K (kcal/mol): -1545.963175359