Molecule SMILES: CC#CCC1CC1CO
Rotational constants A, B, C (GHz): 5.70349, 0.55274, 0.53414
Dipole moment mu (Debye): 1.2267
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 2104.6096
Zero-point vibrational energy (Hartree): 0.18022
Internal energy at 0 K (Hartree): -387.045957
Internal energy at 298.15 K (Hartree): -387.035027
Enthalpy at 298.15 K (Hartree): -387.034083
Free energy at 298.15 K (Hartree): -387.084139
Heat capacity at 298.15 K (cal/mol K): 37.737
Atomization energy at 0 K (kcal/mol): -2010.4924003341
Atomization energy at 298.15 K (kcal/mol): -2022.2983546601
Atomization enthalpy at 298.15 K (kcal/mol): -2034.153254688
Atomization free energy at 298.15 K (kcal/mol): -1871.8260890231