Molecule SMILES: CC1(CCC#C)CC1O
Rotational constants A, B, C (GHz): 4.28701, 0.7136, 0.68276
Dipole moment mu (Debye): 1.5585
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1689.3241
Zero-point vibrational energy (Hartree): 0.179337
Internal energy at 0 K (Hartree): -387.043015
Internal energy at 298.15 K (Hartree): -387.032593
Enthalpy at 298.15 K (Hartree): -387.031649
Free energy at 298.15 K (Hartree): -387.078485
Heat capacity at 298.15 K (cal/mol K): 38.716
Atomization energy at 0 K (kcal/mol): -2008.6462688561
Atomization energy at 298.15 K (kcal/mol): -2020.7709977541
Atomization enthalpy at 298.15 K (kcal/mol): -2032.625897782
Atomization free energy at 298.15 K (kcal/mol): -1868.2781531371