Molecule SMILES: CCC(C)C#CC1CO1
Rotational constants A, B, C (GHz): 4.6957, 0.57866, 0.54096
Dipole moment mu (Debye): 2.0554
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 2095.4748
Zero-point vibrational energy (Hartree): 0.180151
Internal energy at 0 K (Hartree): -387.045272
Internal energy at 298.15 K (Hartree): -387.034702
Enthalpy at 298.15 K (Hartree): -387.033758
Free energy at 298.15 K (Hartree): -387.082706
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -2010.0625566691
Atomization energy at 298.15 K (kcal/mol): -2022.0944142351
Atomization enthalpy at 298.15 K (kcal/mol): -2033.949314263
Atomization free energy at 298.15 K (kcal/mol): -1870.926868626