Molecule SMILES: CC1C2CC2(C)C1C#C
Rotational constants A, B, C (GHz): 2.08488, 1.63297, 1.13906
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1182.2929
Zero-point vibrational energy (Hartree): 0.180678
Internal energy at 0 K (Hartree): -349.903591
Internal energy at 298.15 K (Hartree): -349.894134
Enthalpy at 298.15 K (Hartree): -349.89319
Free energy at 298.15 K (Hartree): -349.937239
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -2057.832306803
Atomization energy at 298.15 K (kcal/mol): -2070.5632093951
Atomization enthalpy at 298.15 K (kcal/mol): -2082.418109423
Atomization free energy at 298.15 K (kcal/mol): -1916.576893358