Molecule SMILES: COC1(CC(C)C1)C#C
Rotational constants A, B, C (GHz): 2.50341, 1.19922, 0.96535
Dipole moment mu (Debye): 1.0426
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1334.2139
Zero-point vibrational energy (Hartree): 0.179567
Internal energy at 0 K (Hartree): -387.0404
Internal energy at 298.15 K (Hartree): -387.030386
Enthalpy at 298.15 K (Hartree): -387.029442
Free energy at 298.15 K (Hartree): -387.075087
Heat capacity at 298.15 K (cal/mol K): 37.48
Atomization energy at 0 K (kcal/mol): -2007.005332821
Atomization energy at 298.15 K (kcal/mol): -2019.3860853911
Atomization enthalpy at 298.15 K (kcal/mol): -2031.240985419
Atomization free energy at 298.15 K (kcal/mol): -1866.145877555