Molecule SMILES: CC1C=CC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.91662, 1.67143, 1.36031
Dipole moment mu (Debye): 0.2683
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1036.1579
Zero-point vibrational energy (Hartree): 0.185117
Internal energy at 0 K (Hartree): -349.884232
Internal energy at 298.15 K (Hartree): -349.876923
Enthalpy at 298.15 K (Hartree): -349.875979
Free energy at 298.15 K (Hartree): -349.9155
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -2045.684360072
Atomization energy at 298.15 K (kcal/mol): -2059.7631519961
Atomization enthalpy at 298.15 K (kcal/mol): -2071.618052024
Atomization free energy at 298.15 K (kcal/mol): -1902.9354752071