Molecule SMILES: CC(C)(C#C)C1(CC1)O
Rotational constants A, B, C (GHz): 2.17319, 1.43174, 1.27914
Dipole moment mu (Debye): 1.1907
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1153.0694
Zero-point vibrational energy (Hartree): 0.178957
Internal energy at 0 K (Hartree): -387.044765
Internal energy at 298.15 K (Hartree): -387.034651
Enthalpy at 298.15 K (Hartree): -387.033707
Free energy at 298.15 K (Hartree): -387.078825
Heat capacity at 298.15 K (cal/mol K): 39.519
Atomization energy at 0 K (kcal/mol): -2009.744409606
Atomization energy at 298.15 K (kcal/mol): -2022.0624112761
Atomization enthalpy at 298.15 K (kcal/mol): -2033.917311304
Atomization free energy at 298.15 K (kcal/mol): -1868.4915061971