Molecule SMILES: CC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 3.29707, 1.6657, 1.25181
Dipole moment mu (Debye): 3.5057
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 963.7044
Zero-point vibrational energy (Hartree): 0.117234
Internal energy at 0 K (Hartree): -399.804577
Internal energy at 298.15 K (Hartree): -399.79664
Enthalpy at 298.15 K (Hartree): -399.795696
Free energy at 298.15 K (Hartree): -399.837456
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1478.2775445831
Atomization energy at 298.15 K (kcal/mol): -1486.628434355
Atomization enthalpy at 298.15 K (kcal/mol): -1494.925985862
Atomization free energy at 298.15 K (kcal/mol): -1378.273945289