Molecule SMILES: CC1C2CC3C=CC2C13
Rotational constants A, B, C (GHz): 3.60061, 1.55893, 1.45455
Dipole moment mu (Debye): 0.2731
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 999.7836
Zero-point vibrational energy (Hartree): 0.186321
Internal energy at 0 K (Hartree): -349.94857
Internal energy at 298.15 K (Hartree): -349.941677
Enthalpy at 298.15 K (Hartree): -349.940732
Free energy at 298.15 K (Hartree): -349.979347
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -2086.0570341141
Atomization energy at 298.15 K (kcal/mol): -2100.3968697821
Atomization enthalpy at 298.15 K (kcal/mol): -2112.251142301
Atomization free energy at 298.15 K (kcal/mol): -1943.0000423301