Molecule SMILES: CN=C1C(=CCO1)C=O
Rotational constants A, B, C (GHz): 2.56788, 1.32645, 0.88426
Dipole moment mu (Debye): 3.2052
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1262.8288
Zero-point vibrational energy (Hartree): 0.123247
Internal energy at 0 K (Hartree): -437.91392
Internal energy at 298.15 K (Hartree): -437.905146
Enthalpy at 298.15 K (Hartree): -437.904202
Free energy at 298.15 K (Hartree): -437.949079
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1643.0432102221
Atomization energy at 298.15 K (kcal/mol): -1651.758055214
Atomization enthalpy at 298.15 K (kcal/mol): -1660.647975217
Atomization free energy at 298.15 K (kcal/mol): -1535.343213043