Molecule SMILES: CCC1(CC1)C#CCO
Rotational constants A, B, C (GHz): 2.50696, 0.82127, 0.69702
Dipole moment mu (Debye): 1.2591
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1714.0007
Zero-point vibrational energy (Hartree): 0.180218
Internal energy at 0 K (Hartree): -387.046308
Internal energy at 298.15 K (Hartree): -387.035631
Enthalpy at 298.15 K (Hartree): -387.034687
Free energy at 298.15 K (Hartree): -387.083517
Heat capacity at 298.15 K (cal/mol K): 37.947
Atomization energy at 0 K (kcal/mol): -2010.7126559931
Atomization energy at 298.15 K (kcal/mol): -2022.6773700961
Atomization enthalpy at 298.15 K (kcal/mol): -2034.532270124
Atomization free energy at 298.15 K (kcal/mol): -1871.435778425