Molecule SMILES: CC1CC(=CC1O)C#C
Rotational constants A, B, C (GHz): 3.35991, 1.05237, 0.87439
Dipole moment mu (Debye): 1.2495
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1346.4838
Zero-point vibrational energy (Hartree): 0.158206
Internal energy at 0 K (Hartree): -385.876547
Internal energy at 298.15 K (Hartree): -385.867354
Enthalpy at 298.15 K (Hartree): -385.86641
Free energy at 298.15 K (Hartree): -385.910304
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -1904.5287205581
Atomization energy at 298.15 K (kcal/mol): -1915.6475525291
Atomization enthalpy at 298.15 K (kcal/mol): -1926.316460547
Atomization free energy at 298.15 K (kcal/mol): -1776.4566436941