Molecule SMILES: C1OC1C1=NC=CO1
Rotational constants A, B, C (GHz): 6.42446, 1.47629, 1.30009
Dipole moment mu (Debye): 2.2256
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 897.0049
Zero-point vibrational energy (Hartree): 0.096753
Internal energy at 0 K (Hartree): -398.600315
Internal energy at 298.15 K (Hartree): -398.593953
Enthalpy at 298.15 K (Hartree): -398.593009
Free energy at 298.15 K (Hartree): -398.631705
Heat capacity at 298.15 K (cal/mol K): 22.845
Atomization energy at 0 K (kcal/mol): -1350.4439211391
Atomization energy at 298.15 K (kcal/mol): -1358.006032098
Atomization enthalpy at 298.15 K (kcal/mol): -1365.117591595
Atomization free energy at 298.15 K (kcal/mol): -1262.8769227161