Molecule SMILES: CC1OC1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.88537, 1.11694, 1.02714
Dipole moment mu (Debye): 3.8276
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1181.7915
Zero-point vibrational energy (Hartree): 0.124142
Internal energy at 0 K (Hartree): -437.858221
Internal energy at 298.15 K (Hartree): -437.850455
Enthalpy at 298.15 K (Hartree): -437.849511
Free energy at 298.15 K (Hartree): -437.891242
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1608.0915864311
Atomization energy at 298.15 K (kcal/mol): -1617.438960495
Atomization enthalpy at 298.15 K (kcal/mol): -1626.328880498
Atomization free energy at 298.15 K (kcal/mol): -1499.04997501