Molecule SMILES: CC(C)CC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.31036, 1.13107, 0.96439
Dipole moment mu (Debye): 1.6356
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1366.1531
Zero-point vibrational energy (Hartree): 0.178958
Internal energy at 0 K (Hartree): -387.042328
Internal energy at 298.15 K (Hartree): -387.032067
Enthalpy at 298.15 K (Hartree): -387.031123
Free energy at 298.15 K (Hartree): -387.077669
Heat capacity at 298.15 K (cal/mol K): 38.122
Atomization energy at 0 K (kcal/mol): -2008.2151701731
Atomization energy at 298.15 K (kcal/mol): -2020.4409280201
Atomization enthalpy at 298.15 K (kcal/mol): -2032.295828048
Atomization free energy at 298.15 K (kcal/mol): -1867.7661057931