Molecule SMILES: CC1NC(=O)C=C1CO
Rotational constants A, B, C (GHz): 2.35486, 1.30325, 0.88043
Dipole moment mu (Debye): 5.9295
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1294.3429
Zero-point vibrational energy (Hartree): 0.147019
Internal energy at 0 K (Hartree): -439.131812
Internal energy at 298.15 K (Hartree): -439.122445
Enthalpy at 298.15 K (Hartree): -439.121501
Free energy at 298.15 K (Hartree): -439.166632
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1779.4297813361
Atomization energy at 298.15 K (kcal/mol): -1789.549618979
Atomization enthalpy at 298.15 K (kcal/mol): -1799.625530992
Atomization free energy at 298.15 K (kcal/mol): -1658.146096834