Molecule SMILES: C#CCCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.42466, 0.62701, 0.61038
Dipole moment mu (Debye): 0.9487
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1871.688
Zero-point vibrational energy (Hartree): 0.179683
Internal energy at 0 K (Hartree): -387.043759
Internal energy at 298.15 K (Hartree): -387.033501
Enthalpy at 298.15 K (Hartree): -387.032557
Free energy at 298.15 K (Hartree): -387.079579
Heat capacity at 298.15 K (cal/mol K): 38.077
Atomization energy at 0 K (kcal/mol): -2009.1131355521
Atomization energy at 298.15 K (kcal/mol): -2021.340775926
Atomization enthalpy at 298.15 K (kcal/mol): -2033.195675954
Atomization free energy at 298.15 K (kcal/mol): -1868.964647983