Molecule SMILES: CC1CCC1C#CCO
Rotational constants A, B, C (GHz): 3.87139, 0.68591, 0.63199
Dipole moment mu (Debye): 1.3347
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1828.9365
Zero-point vibrational energy (Hartree): 0.181135
Internal energy at 0 K (Hartree): -387.046309
Internal energy at 298.15 K (Hartree): -387.036018
Enthalpy at 298.15 K (Hartree): -387.035074
Free energy at 298.15 K (Hartree): -387.083188
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -2010.7132835021
Atomization energy at 298.15 K (kcal/mol): -2022.9202160791
Atomization enthalpy at 298.15 K (kcal/mol): -2034.775116107
Atomization free energy at 298.15 K (kcal/mol): -1871.2293279641