Molecule SMILES: CC12CC3C=CC(C1)C23
Rotational constants A, B, C (GHz): 3.19553, 1.70367, 1.37148
Dipole moment mu (Debye): 0.2179
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1012.9834
Zero-point vibrational energy (Hartree): 0.184947
Internal energy at 0 K (Hartree): -349.947261
Internal energy at 298.15 K (Hartree): -349.939996
Enthalpy at 298.15 K (Hartree): -349.939051
Free energy at 298.15 K (Hartree): -349.97833
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -2085.2356248331
Atomization energy at 298.15 K (kcal/mol): -2099.3420271531
Atomization enthalpy at 298.15 K (kcal/mol): -2111.196299672
Atomization free energy at 298.15 K (kcal/mol): -1942.3618656771