Molecule SMILES: CC1C=CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.15179, 1.58293, 1.30148
Dipole moment mu (Debye): 1.3785
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1087.2515
Zero-point vibrational energy (Hartree): 0.158403
Internal energy at 0 K (Hartree): -385.865953
Internal energy at 298.15 K (Hartree): -385.856964
Enthalpy at 298.15 K (Hartree): -385.85602
Free energy at 298.15 K (Hartree): -385.899239
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1897.8808902121
Atomization energy at 298.15 K (kcal/mol): -1909.1277340191
Atomization enthalpy at 298.15 K (kcal/mol): -1919.796642037
Atomization free energy at 298.15 K (kcal/mol): -1769.5132566091