Molecule SMILES: CC#CC12CC1C(C)C2
Rotational constants A, B, C (GHz): 5.21426, 0.76253, 0.72242
Dipole moment mu (Debye): 0.2918
Isotropic polarizability alpha (Bohr^3): 95.61
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1671.9127
Zero-point vibrational energy (Hartree): 0.181223
Internal energy at 0 K (Hartree): -349.913644
Internal energy at 298.15 K (Hartree): -349.90385
Enthalpy at 298.15 K (Hartree): -349.902906
Free energy at 298.15 K (Hartree): -349.949272
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -2064.14065478
Atomization energy at 298.15 K (kcal/mol): -2076.6600868391
Atomization enthalpy at 298.15 K (kcal/mol): -2088.514986867
Atomization free energy at 298.15 K (kcal/mol): -1924.1277091551