Molecule SMILES: CC1C2C(C)C(C)C12C
Rotational constants A, B, C (GHz): 1.90695, 1.47093, 1.29319
Dipole moment mu (Debye): 0.2397
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1242.4897
Zero-point vibrational energy (Hartree): 0.227675
Internal energy at 0 K (Hartree): -352.337622
Internal energy at 298.15 K (Hartree): -352.327124
Enthalpy at 298.15 K (Hartree): -352.32618
Free energy at 298.15 K (Hartree): -352.372138
Heat capacity at 298.15 K (cal/mol K): 39.97
Atomization energy at 0 K (kcal/mol): -2329.5054257541
Atomization energy at 298.15 K (kcal/mol): -2345.1373024531
Atomization enthalpy at 298.15 K (kcal/mol): -2359.364186501
Atomization free energy at 298.15 K (kcal/mol): -2162.0527665771