Molecule SMILES: CC1CC=C(CO1)C#N
Rotational constants A, B, C (GHz): 4.69046, 0.9705, 0.8313
Dipole moment mu (Debye): 4.3741
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1358.7748
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -401.981241
Internal energy at 298.15 K (Hartree): -401.972775
Enthalpy at 298.15 K (Hartree): -401.971831
Free energy at 298.15 K (Hartree): -402.014351
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1821.6209764601
Atomization energy at 298.15 K (kcal/mol): -1832.3068272211
Atomization enthalpy at 298.15 K (kcal/mol): -1842.382739234
Atomization free energy at 298.15 K (kcal/mol): -1699.52027524