Molecule SMILES: CCC12CC1CCC=C2
Rotational constants A, B, C (GHz): 2.9642, 1.26007, 1.03881
Dipole moment mu (Debye): 0.2968
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1276.622
Zero-point vibrational energy (Hartree): 0.20747
Internal energy at 0 K (Hartree): -351.165379
Internal energy at 298.15 K (Hartree): -351.156547
Enthalpy at 298.15 K (Hartree): -351.155603
Free energy at 298.15 K (Hartree): -351.198701
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -2221.764012981
Atomization energy at 298.15 K (kcal/mol): -2236.6642141861
Atomization enthalpy at 298.15 K (kcal/mol): -2249.705106224
Atomization free energy at 298.15 K (kcal/mol): -2066.9330698301