Molecule SMILES: CC12CC1(CC#C)CC2
Rotational constants A, B, C (GHz): 3.2401, 1.0678, 0.94458
Dipole moment mu (Debye): 0.8749
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1335.8911
Zero-point vibrational energy (Hartree): 0.180841
Internal energy at 0 K (Hartree): -349.902065
Internal energy at 298.15 K (Hartree): -349.892643
Enthalpy at 298.15 K (Hartree): -349.891699
Free energy at 298.15 K (Hartree): -349.936331
Heat capacity at 298.15 K (cal/mol K): 36.038
Atomization energy at 0 K (kcal/mol): -2056.874728069
Atomization energy at 298.15 K (kcal/mol): -2069.6275934761
Atomization enthalpy at 298.15 K (kcal/mol): -2081.482493504
Atomization free energy at 298.15 K (kcal/mol): -1916.0071151861