Molecule SMILES: CC1(CCC#C)CCO1
Rotational constants A, B, C (GHz): 3.48586, 0.84362, 0.78744
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1535.738
Zero-point vibrational energy (Hartree): 0.180146
Internal energy at 0 K (Hartree): -387.047687
Internal energy at 298.15 K (Hartree): -387.037717
Enthalpy at 298.15 K (Hartree): -387.036773
Free energy at 298.15 K (Hartree): -387.08315
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -2011.5779909041
Atomization energy at 298.15 K (kcal/mol): -2023.9863538701
Atomization enthalpy at 298.15 K (kcal/mol): -2035.841253898
Atomization free energy at 298.15 K (kcal/mol): -1871.2054826221