Molecule SMILES: CC1=CCC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.9512, 1.60693, 1.27414
Dipole moment mu (Debye): 0.2559
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1076.6286
Zero-point vibrational energy (Hartree): 0.184514
Internal energy at 0 K (Hartree): -349.899498
Internal energy at 298.15 K (Hartree): -349.892096
Enthalpy at 298.15 K (Hartree): -349.891152
Free energy at 298.15 K (Hartree): -349.930832
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -2055.263912466
Atomization energy at 298.15 K (kcal/mol): -2069.2843460531
Atomization enthalpy at 298.15 K (kcal/mol): -2081.139246081
Atomization free energy at 298.15 K (kcal/mol): -1912.5564431951