Molecule SMILES: CC#CC12CC1CC2C
Rotational constants A, B, C (GHz): 3.00781, 0.94798, 0.83325
Dipole moment mu (Debye): 0.2626
Isotropic polarizability alpha (Bohr^3): 94.78
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1513.9168
Zero-point vibrational energy (Hartree): 0.18129
Internal energy at 0 K (Hartree): -349.914055
Internal energy at 298.15 K (Hartree): -349.904248
Enthalpy at 298.15 K (Hartree): -349.903303
Free energy at 298.15 K (Hartree): -349.95055
Heat capacity at 298.15 K (cal/mol K): 35.856
Atomization energy at 0 K (kcal/mol): -2064.3985609791
Atomization energy at 298.15 K (kcal/mol): -2076.9098354211
Atomization enthalpy at 298.15 K (kcal/mol): -2088.76410794
Atomization free energy at 298.15 K (kcal/mol): -1924.9296656571