Molecule SMILES: C1CC2CN=COC2C1
Rotational constants A, B, C (GHz): 3.26258, 1.47665, 1.07373
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1125.7414
Zero-point vibrational energy (Hartree): 0.175247
Internal energy at 0 K (Hartree): -403.178318
Internal energy at 298.15 K (Hartree): -403.170895
Enthalpy at 298.15 K (Hartree): -403.169951
Free energy at 298.15 K (Hartree): -403.210442
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1944.945947739
Atomization energy at 298.15 K (kcal/mol): -1958.063395875
Atomization enthalpy at 298.15 K (kcal/mol): -1969.325299898
Atomization free energy at 298.15 K (kcal/mol): -1808.855560873