Molecule SMILES: CC1OC1C1=NC=CO1
Rotational constants A, B, C (GHz): 4.00047, 1.14795, 1.01138
Dipole moment mu (Debye): 2.4587
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1180.134
Zero-point vibrational energy (Hartree): 0.12464
Internal energy at 0 K (Hartree): -437.896515
Internal energy at 298.15 K (Hartree): -437.888757
Enthalpy at 298.15 K (Hartree): -437.887813
Free energy at 298.15 K (Hartree): -437.929569
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1632.1214160771
Atomization energy at 298.15 K (kcal/mol): -1641.4738102131
Atomization enthalpy at 298.15 K (kcal/mol): -1650.363730216
Atomization free energy at 298.15 K (kcal/mol): -1523.1005124531