Molecule SMILES: OC1COC1=NC1CC1
Rotational constants A, B, C (GHz): 3.95511, 0.8905, 0.79154
Dipole moment mu (Debye): 0.6473
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1468.823
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -439.054459
Internal energy at 298.15 K (Hartree): -439.045541
Enthalpy at 298.15 K (Hartree): -439.044597
Free energy at 298.15 K (Hartree): -439.089067
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1730.8900776591
Atomization energy at 298.15 K (kcal/mol): -1741.291666843
Atomization enthalpy at 298.15 K (kcal/mol): -1751.367578856
Atomization free energy at 298.15 K (kcal/mol): -1609.473361249