Molecule SMILES: CN=COC1CC1C#N
Rotational constants A, B, C (GHz): 2.76635, 1.00079, 0.79196
Dipole moment mu (Debye): 4.7731
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1448.7174
Zero-point vibrational energy (Hartree): 0.134159
Internal energy at 0 K (Hartree): -417.995242
Internal energy at 298.15 K (Hartree): -417.985912
Enthalpy at 298.15 K (Hartree): -417.984968
Free energy at 298.15 K (Hartree): -418.030467
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1681.8025586251
Atomization energy at 298.15 K (kcal/mol): -1691.057061357
Atomization enthalpy at 298.15 K (kcal/mol): -1700.539977365
Atomization free energy at 298.15 K (kcal/mol): -1567.406412907