Molecule SMILES: COC1C(OC1=N)C=O
Rotational constants A, B, C (GHz): 2.39449, 1.24983, 0.87822
Dipole moment mu (Debye): 1.3402
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1282.9732
Zero-point vibrational energy (Hartree): 0.121539
Internal energy at 0 K (Hartree): -475.004405
Internal energy at 298.15 K (Hartree): -474.99527
Enthalpy at 298.15 K (Hartree): -474.994326
Free energy at 298.15 K (Hartree): -475.03944
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1563.1475093241
Atomization energy at 298.15 K (kcal/mol): -1571.635196058
Atomization enthalpy at 298.15 K (kcal/mol): -1580.5251160611
Atomization free energy at 298.15 K (kcal/mol): -1455.1136773571