Molecule SMILES: CC1C(CC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.59587, 1.11208, 0.97186
Dipole moment mu (Debye): 0.9197
Isotropic polarizability alpha (Bohr^3): 92.71
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1367.6852
Zero-point vibrational energy (Hartree): 0.203064
Internal energy at 0 K (Hartree): -351.12814
Internal energy at 298.15 K (Hartree): -351.117804
Enthalpy at 298.15 K (Hartree): -351.116859
Free energy at 298.15 K (Hartree): -351.162661
Heat capacity at 298.15 K (cal/mol K): 39.812
Atomization energy at 0 K (kcal/mol): -2198.39620533
Atomization energy at 298.15 K (kcal/mol): -2212.3526329991
Atomization enthalpy at 298.15 K (kcal/mol): -2225.392897528
Atomization free energy at 298.15 K (kcal/mol): -2044.3176454701