Molecule SMILES: COC=NC12CC1OC2
Rotational constants A, B, C (GHz): 4.91035, 0.79067, 0.72611
Dipole moment mu (Debye): 3.2037
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1565.2371
Zero-point vibrational energy (Hartree): 0.145732
Internal energy at 0 K (Hartree): -439.023972
Internal energy at 298.15 K (Hartree): -439.014996
Enthalpy at 298.15 K (Hartree): -439.014052
Free energy at 298.15 K (Hartree): -439.058731
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1711.7592107761
Atomization energy at 298.15 K (kcal/mol): -1722.1244044381
Atomization enthalpy at 298.15 K (kcal/mol): -1732.200316451
Atomization free energy at 298.15 K (kcal/mol): -1590.437248225