Molecule SMILES: O=C1CCC11CC1C#C
Rotational constants A, B, C (GHz): 2.66197, 1.3807, 1.11221
Dipole moment mu (Debye): 2.9744
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1136.1013
Zero-point vibrational energy (Hartree): 0.133827
Internal energy at 0 K (Hartree): -384.65253
Internal energy at 298.15 K (Hartree): -384.643906
Enthalpy at 298.15 K (Hartree): -384.642962
Free energy at 298.15 K (Hartree): -384.686126
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -1764.2986568191
Atomization energy at 298.15 K (kcal/mol): -1773.997435923
Atomization enthalpy at 298.15 K (kcal/mol): -1783.480351931
Atomization free energy at 298.15 K (kcal/mol): -1649.496512778