Molecule SMILES: CC12CCC1C2CC#C
Rotational constants A, B, C (GHz): 3.19311, 1.03358, 0.92044
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1366.1859
Zero-point vibrational energy (Hartree): 0.181385
Internal energy at 0 K (Hartree): -349.897291
Internal energy at 298.15 K (Hartree): -349.888025
Enthalpy at 298.15 K (Hartree): -349.887081
Free energy at 298.15 K (Hartree): -349.931458
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -2053.879000103
Atomization energy at 298.15 K (kcal/mol): -2066.7297569141
Atomization enthalpy at 298.15 K (kcal/mol): -2078.584656942
Atomization free energy at 298.15 K (kcal/mol): -1912.9492638291