Molecule SMILES: CC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.13514, 2.121, 1.4694
Dipole moment mu (Debye): 0.3388
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 920.6628
Zero-point vibrational energy (Hartree): 0.179318
Internal energy at 0 K (Hartree): -311.878701
Internal energy at 298.15 K (Hartree): -311.871384
Enthalpy at 298.15 K (Hartree): -311.87044
Free energy at 298.15 K (Hartree): -311.90977
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1946.061658741
Atomization energy at 298.15 K (kcal/mol): -1959.24625034
Atomization enthalpy at 298.15 K (kcal/mol): -1970.508781872
Atomization free energy at 298.15 K (kcal/mol): -1812.31501799