Molecule SMILES: CC(C)(C)C#CC1CO1
Rotational constants A, B, C (GHz): 3.57417, 0.68497, 0.68103
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 90.0
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1799.1216
Zero-point vibrational energy (Hartree): 0.179205
Internal energy at 0 K (Hartree): -387.047691
Internal energy at 298.15 K (Hartree): -387.03707
Enthalpy at 298.15 K (Hartree): -387.036125
Free energy at 298.15 K (Hartree): -387.086119
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -2011.5805009401
Atomization energy at 298.15 K (kcal/mol): -2023.5803555471
Atomization enthalpy at 298.15 K (kcal/mol): -2035.434628066
Atomization free energy at 298.15 K (kcal/mol): -1873.0685568431