Molecule SMILES: C1CC1C#CCCCO
Rotational constants A, B, C (GHz): 7.17857, 0.43554, 0.4253
Dipole moment mu (Debye): 1.3007
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 2567.1323
Zero-point vibrational energy (Hartree): 0.181064
Internal energy at 0 K (Hartree): -387.047227
Internal energy at 298.15 K (Hartree): -387.036629
Enthalpy at 298.15 K (Hartree): -387.035685
Free energy at 298.15 K (Hartree): -387.085075
Heat capacity at 298.15 K (cal/mol K): 36.951
Atomization energy at 0 K (kcal/mol): -2011.2893367641
Atomization energy at 298.15 K (kcal/mol): -2023.3036240781
Atomization enthalpy at 298.15 K (kcal/mol): -2035.158524106
Atomization free energy at 298.15 K (kcal/mol): -1872.413437447