Molecule SMILES: CC1OCC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.109, 1.60746, 1.12931
Dipole moment mu (Debye): 3.7054
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1057.842
Zero-point vibrational energy (Hartree): 0.138672
Internal energy at 0 K (Hartree): -418.036575
Internal energy at 298.15 K (Hartree): -418.029021
Enthalpy at 298.15 K (Hartree): -418.028077
Free energy at 298.15 K (Hartree): -418.068784
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1707.7393881221
Atomization energy at 298.15 K (kcal/mol): -1718.1083468381
Atomization enthalpy at 298.15 K (kcal/mol): -1727.591262846
Atomization free energy at 298.15 K (kcal/mol): -1591.45067526