Molecule SMILES: CCC(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.27781, 1.17067, 0.88097
Dipole moment mu (Debye): 1.3095
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1397.8665
Zero-point vibrational energy (Hartree): 0.18
Internal energy at 0 K (Hartree): -387.042285
Internal energy at 298.15 K (Hartree): -387.032055
Enthalpy at 298.15 K (Hartree): -387.031111
Free energy at 298.15 K (Hartree): -387.077698
Heat capacity at 298.15 K (cal/mol K): 38.038
Atomization energy at 0 K (kcal/mol): -2008.1881872861
Atomization energy at 298.15 K (kcal/mol): -2020.4333979121
Atomization enthalpy at 298.15 K (kcal/mol): -2032.28829794
Atomization free energy at 298.15 K (kcal/mol): -1867.7843035541