Molecule SMILES: CC12CC3CC1CC2C3
Rotational constants A, B, C (GHz): 2.42088, 1.89762, 1.70596
Dipole moment mu (Debye): 0.1579
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3462
Electronic spatial extent r2 (Bohr^2): 982.8717
Zero-point vibrational energy (Hartree): 0.209932
Internal energy at 0 K (Hartree): -351.180742
Internal energy at 298.15 K (Hartree): -351.173569
Enthalpy at 298.15 K (Hartree): -351.172625
Free energy at 298.15 K (Hartree): -351.211553
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -2231.4044337481
Atomization energy at 298.15 K (kcal/mol): -2247.3456723841
Atomization enthalpy at 298.15 K (kcal/mol): -2260.386564422
Atomization free energy at 298.15 K (kcal/mol): -2074.997815498