Molecule SMILES: CC12CCC1C=CCC2
Rotational constants A, B, C (GHz): 2.34164, 1.67431, 1.30743
Dipole moment mu (Debye): 0.1844
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1111.6301
Zero-point vibrational energy (Hartree): 0.208018
Internal energy at 0 K (Hartree): -351.171062
Internal energy at 298.15 K (Hartree): -351.162788
Enthalpy at 298.15 K (Hartree): -351.161844
Free energy at 298.15 K (Hartree): -351.203278
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -2225.3301466281
Atomization energy at 298.15 K (kcal/mol): -2240.5804978551
Atomization enthalpy at 298.15 K (kcal/mol): -2253.621389893
Atomization free energy at 298.15 K (kcal/mol): -2069.8051785231