Molecule SMILES: CC1CC(O)(C=C1)C#C
Rotational constants A, B, C (GHz): 2.95103, 1.13023, 1.08378
Dipole moment mu (Debye): 1.1504
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1238.8416
Zero-point vibrational energy (Hartree): 0.157248
Internal energy at 0 K (Hartree): -385.866127
Internal energy at 298.15 K (Hartree): -385.856821
Enthalpy at 298.15 K (Hartree): -385.855877
Free energy at 298.15 K (Hartree): -385.899984
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1897.9900767781
Atomization energy at 298.15 K (kcal/mol): -1909.0380002321
Atomization enthalpy at 298.15 K (kcal/mol): -1919.70690825
Atomization free energy at 298.15 K (kcal/mol): -1769.9807508141