Molecule SMILES: C1OC1C1=NON=C1
Rotational constants A, B, C (GHz): 6.46886, 1.43302, 1.27102
Dipole moment mu (Debye): 3.1552
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 891.0676
Zero-point vibrational energy (Hartree): 0.084159
Internal energy at 0 K (Hartree): -414.58819
Internal energy at 298.15 K (Hartree): -414.581945
Enthalpy at 298.15 K (Hartree): -414.581001
Free energy at 298.15 K (Hartree): -414.619352
Heat capacity at 298.15 K (cal/mol K): 22.151
Atomization energy at 0 K (kcal/mol): -1194.23120317
Atomization energy at 298.15 K (kcal/mol): -1200.9775524291
Atomization enthalpy at 298.15 K (kcal/mol): -1207.4961159211
Atomization free energy at 298.15 K (kcal/mol): -1112.898506662