Molecule SMILES: OC1CCC11CC1C#C
Rotational constants A, B, C (GHz): 2.61019, 1.28615, 1.07855
Dipole moment mu (Debye): 2.0761
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1195.5554
Zero-point vibrational energy (Hartree): 0.157575
Internal energy at 0 K (Hartree): -385.829753
Internal energy at 298.15 K (Hartree): -385.820728
Enthalpy at 298.15 K (Hartree): -385.819784
Free energy at 298.15 K (Hartree): -385.863532
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1875.165064412
Atomization energy at 298.15 K (kcal/mol): -1886.3893178951
Atomization enthalpy at 298.15 K (kcal/mol): -1897.058225913
Atomization free energy at 298.15 K (kcal/mol): -1747.106792746