Molecule SMILES: CC1C(CC#C)C1(C)O
Rotational constants A, B, C (GHz): 2.71452, 0.98495, 0.90366
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1409.5941
Zero-point vibrational energy (Hartree): 0.178611
Internal energy at 0 K (Hartree): -387.044717
Internal energy at 298.15 K (Hartree): -387.03403
Enthalpy at 298.15 K (Hartree): -387.033086
Free energy at 298.15 K (Hartree): -387.080277
Heat capacity at 298.15 K (cal/mol K): 39.609
Atomization energy at 0 K (kcal/mol): -2009.7142891741
Atomization energy at 298.15 K (kcal/mol): -2021.6727281871
Atomization enthalpy at 298.15 K (kcal/mol): -2033.527628215
Atomization free energy at 298.15 K (kcal/mol): -1869.4026492651