Molecule SMILES: CC1OC1C1=COC=N1
Rotational constants A, B, C (GHz): 3.85471, 1.08173, 1.04975
Dipole moment mu (Debye): 1.2683
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1182.1411
Zero-point vibrational energy (Hartree): 0.124777
Internal energy at 0 K (Hartree): -437.896591
Internal energy at 298.15 K (Hartree): -437.888846
Enthalpy at 298.15 K (Hartree): -437.887902
Free energy at 298.15 K (Hartree): -437.929554
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1632.1691067611
Atomization energy at 298.15 K (kcal/mol): -1641.5296585141
Atomization enthalpy at 298.15 K (kcal/mol): -1650.419578517
Atomization free energy at 298.15 K (kcal/mol): -1523.091099818