Molecule SMILES: CC(C#C)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.06408, 1.32238, 1.13924
Dipole moment mu (Debye): 1.8898
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1238.1024
Zero-point vibrational energy (Hartree): 0.179105
Internal energy at 0 K (Hartree): -387.042749
Internal energy at 298.15 K (Hartree): -387.032339
Enthalpy at 298.15 K (Hartree): -387.031395
Free energy at 298.15 K (Hartree): -387.07751
Heat capacity at 298.15 K (cal/mol K): 39.319
Atomization energy at 0 K (kcal/mol): -2008.4793514621
Atomization energy at 298.15 K (kcal/mol): -2020.6116104681
Atomization enthalpy at 298.15 K (kcal/mol): -2032.466510496
Atomization free energy at 298.15 K (kcal/mol): -1867.6663318621