Molecule SMILES: COC1CC1CCC#C
Rotational constants A, B, C (GHz): 3.70758, 0.68515, 0.62105
Dipole moment mu (Debye): 1.8215
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1833.169
Zero-point vibrational energy (Hartree): 0.179724
Internal energy at 0 K (Hartree): -387.03103
Internal energy at 298.15 K (Hartree): -387.020681
Enthalpy at 298.15 K (Hartree): -387.019737
Free energy at 298.15 K (Hartree): -387.067269
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -2001.125573491
Atomization energy at 298.15 K (kcal/mol): -2013.2961105461
Atomization enthalpy at 298.15 K (kcal/mol): -2025.151010574
Atomization free energy at 298.15 K (kcal/mol): -1861.2400121931