Molecule SMILES: CC1N=CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.19818, 1.88491, 1.2322
Dipole moment mu (Debye): 2.5377
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1021.536
Zero-point vibrational energy (Hartree): 0.137305
Internal energy at 0 K (Hartree): -455.195181
Internal energy at 298.15 K (Hartree): -455.187003
Enthalpy at 298.15 K (Hartree): -455.186059
Free energy at 298.15 K (Hartree): -455.227724
Heat capacity at 298.15 K (cal/mol K): 31.205
Atomization energy at 0 K (kcal/mol): -1670.590227813
Atomization energy at 298.15 K (kcal/mol): -1680.566993404
Atomization enthalpy at 298.15 K (kcal/mol): -1690.049909412
Atomization free energy at 298.15 K (kcal/mol): -1554.255079285