Molecule SMILES: CC#CC(C)CC1CO1
Rotational constants A, B, C (GHz): 3.62132, 0.67053, 0.60574
Dipole moment mu (Debye): 1.7375
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1897.1986
Zero-point vibrational energy (Hartree): 0.179763
Internal energy at 0 K (Hartree): -387.049198
Internal energy at 298.15 K (Hartree): -387.038382
Enthalpy at 298.15 K (Hartree): -387.037437
Free energy at 298.15 K (Hartree): -387.087688
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -2012.5261570031
Atomization energy at 298.15 K (kcal/mol): -2024.4036473551
Atomization enthalpy at 298.15 K (kcal/mol): -2036.257919874
Atomization free energy at 298.15 K (kcal/mol): -1874.0531184641