Molecule SMILES: CC12CC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.47658, 2.46424, 1.94981
Dipole moment mu (Debye): 0.3969
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 770.7243
Zero-point vibrational energy (Hartree): 0.155369
Internal energy at 0 K (Hartree): -310.644941
Internal energy at 298.15 K (Hartree): -310.638531
Enthalpy at 298.15 K (Hartree): -310.637587
Free energy at 298.15 K (Hartree): -310.674817
Heat capacity at 298.15 K (cal/mol K): 27.07
Atomization energy at 0 K (kcal/mol): -1799.717774815
Atomization energy at 298.15 K (kcal/mol): -1811.6944115891
Atomization enthalpy at 298.15 K (kcal/mol): -1821.770951111
Atomization free energy at 298.15 K (kcal/mol): -1678.5934775991