Molecule SMILES: CC1CC=C(C#N)C1O
Rotational constants A, B, C (GHz): 3.30249, 1.17322, 0.94596
Dipole moment mu (Debye): 3.5327
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1243.5961
Zero-point vibrational energy (Hartree): 0.147803
Internal energy at 0 K (Hartree): -401.982148
Internal energy at 298.15 K (Hartree): -401.973262
Enthalpy at 298.15 K (Hartree): -401.972318
Free energy at 298.15 K (Hartree): -402.015758
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1822.1901271231
Atomization energy at 298.15 K (kcal/mol): -1832.6124241041
Atomization enthalpy at 298.15 K (kcal/mol): -1842.688336117
Atomization free energy at 298.15 K (kcal/mol): -1700.4031804031