Molecule SMILES: CC12CC3C4C1C2C34C
Rotational constants A, B, C (GHz): 3.42007, 1.47267, 1.36776
Dipole moment mu (Debye): 0.1102
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1064.3737
Zero-point vibrational energy (Hartree): 0.183299
Internal energy at 0 K (Hartree): -349.92615
Internal energy at 298.15 K (Hartree): -349.918321
Enthalpy at 298.15 K (Hartree): -349.917377
Free energy at 298.15 K (Hartree): -349.957732
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -2071.9882823341
Atomization energy at 298.15 K (kcal/mol): -2085.7407695781
Atomization enthalpy at 298.15 K (kcal/mol): -2097.595669606
Atomization free energy at 298.15 K (kcal/mol): -1929.4364352951