Molecule SMILES: CC#CCC1CC2CC12
Rotational constants A, B, C (GHz): 4.97627, 0.71804, 0.6771
Dipole moment mu (Debye): 0.3639
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1734.6288
Zero-point vibrational energy (Hartree): 0.181882
Internal energy at 0 K (Hartree): -349.904062
Internal energy at 298.15 K (Hartree): -349.89448
Enthalpy at 298.15 K (Hartree): -349.893536
Free energy at 298.15 K (Hartree): -349.940971
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -2058.1278635421
Atomization energy at 298.15 K (kcal/mol): -2070.7803275091
Atomization enthalpy at 298.15 K (kcal/mol): -2082.635227537
Atomization free energy at 298.15 K (kcal/mol): -1918.9187569461