Molecule SMILES: CC1C(CC11CC1)C#C
Rotational constants A, B, C (GHz): 3.13601, 1.10125, 0.91812
Dipole moment mu (Debye): 0.7328
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1340.0196
Zero-point vibrational energy (Hartree): 0.180986
Internal energy at 0 K (Hartree): -349.902969
Internal energy at 298.15 K (Hartree): -349.893666
Enthalpy at 298.15 K (Hartree): -349.892722
Free energy at 298.15 K (Hartree): -349.936851
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -2057.441996205
Atomization energy at 298.15 K (kcal/mol): -2070.2695351831
Atomization enthalpy at 298.15 K (kcal/mol): -2082.124435211
Atomization free energy at 298.15 K (kcal/mol): -1916.333419866