Molecule SMILES: CC1NC=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.18843, 1.83752, 1.21136
Dipole moment mu (Debye): 5.0205
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1049.7112
Zero-point vibrational energy (Hartree): 0.148998
Internal energy at 0 K (Hartree): -439.127303
Internal energy at 298.15 K (Hartree): -439.119066
Enthalpy at 298.15 K (Hartree): -439.118122
Free energy at 298.15 K (Hartree): -439.159735
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1776.600343255
Atomization energy at 298.15 K (kcal/mol): -1787.429266068
Atomization enthalpy at 298.15 K (kcal/mol): -1797.505178081
Atomization free energy at 298.15 K (kcal/mol): -1653.818167261