Molecule SMILES: C1CNC=C(C1=O)CO
Rotational constants A, B, C (GHz): 2.45304, 1.39693, 0.92409
Dipole moment mu (Debye): 5.0336
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1237.3187
Zero-point vibrational energy (Hartree): 0.149275
Internal energy at 0 K (Hartree): -439.118211
Internal energy at 298.15 K (Hartree): -439.109616
Enthalpy at 298.15 K (Hartree): -439.108672
Free energy at 298.15 K (Hartree): -439.151699
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1770.895031427
Atomization energy at 298.15 K (kcal/mol): -1781.4993060181
Atomization enthalpy at 298.15 K (kcal/mol): -1791.575218031
Atomization free energy at 298.15 K (kcal/mol): -1648.7755049371