Molecule SMILES: CC1CCC(C)(C1)C#C
Rotational constants A, B, C (GHz): 2.4145, 1.19996, 1.09861
Dipole moment mu (Debye): 0.5234
Isotropic polarizability alpha (Bohr^3): 90.93
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1300.1517
Zero-point vibrational energy (Hartree): 0.204882
Internal energy at 0 K (Hartree): -351.149132
Internal energy at 298.15 K (Hartree): -351.139159
Enthalpy at 298.15 K (Hartree): -351.138215
Free energy at 298.15 K (Hartree): -351.184526
Heat capacity at 298.15 K (cal/mol K): 38.192
Atomization energy at 0 K (kcal/mol): -2211.5688742581
Atomization energy at 298.15 K (kcal/mol): -2225.7530876941
Atomization enthalpy at 298.15 K (kcal/mol): -2238.793979732
Atomization free energy at 298.15 K (kcal/mol): -2058.0381297551