Molecule SMILES: CC12CC3C(C13)C21CC1
Rotational constants A, B, C (GHz): 2.52742, 1.82264, 1.44812
Dipole moment mu (Debye): 0.3691
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1016.2734
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -349.893151
Internal energy at 298.15 K (Hartree): -349.885328
Enthalpy at 298.15 K (Hartree): -349.884383
Free energy at 298.15 K (Hartree): -349.924787
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -2051.281112843
Atomization energy at 298.15 K (kcal/mol): -2065.0373651411
Atomization enthalpy at 298.15 K (kcal/mol): -2076.89163766
Atomization free energy at 298.15 K (kcal/mol): -1908.76315129