Molecule SMILES: CCC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.37403, 1.33277, 1.29429
Dipole moment mu (Debye): 0.0304
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1128.4265
Zero-point vibrational energy (Hartree): 0.208806
Internal energy at 0 K (Hartree): -351.178954
Internal energy at 298.15 K (Hartree): -351.171133
Enthalpy at 298.15 K (Hartree): -351.170188
Free energy at 298.15 K (Hartree): -351.211077
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -2230.282447656
Atomization energy at 298.15 K (kcal/mol): -2245.8170604601
Atomization enthalpy at 298.15 K (kcal/mol): -2258.857324989
Atomization free energy at 298.15 K (kcal/mol): -2074.699121214