Molecule SMILES: CC1C2OC2C=C1C#N
Rotational constants A, B, C (GHz): 3.14494, 1.39667, 1.06996
Dipole moment mu (Debye): 3.7953
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1093.9048
Zero-point vibrational energy (Hartree): 0.124851
Internal energy at 0 K (Hartree): -400.756155
Internal energy at 298.15 K (Hartree): -400.748406
Enthalpy at 298.15 K (Hartree): -400.747462
Free energy at 298.15 K (Hartree): -400.788444
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1680.7201056
Atomization energy at 298.15 K (kcal/mol): -1690.078774826
Atomization enthalpy at 298.15 K (kcal/mol): -1698.968694829
Atomization free energy at 298.15 K (kcal/mol): -1571.4751812631