Molecule SMILES: CC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.4311, 1.97428, 1.55308
Dipole moment mu (Debye): 0.3614
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 908.334
Zero-point vibrational energy (Hartree): 0.179026
Internal energy at 0 K (Hartree): -311.881465
Internal energy at 298.15 K (Hartree): -311.874112
Enthalpy at 298.15 K (Hartree): -311.873168
Free energy at 298.15 K (Hartree): -311.912378
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1947.796093617
Atomization energy at 298.15 K (kcal/mol): -1960.9580948921
Atomization enthalpy at 298.15 K (kcal/mol): -1972.220626424
Atomization free energy at 298.15 K (kcal/mol): -1813.951561462