Molecule SMILES: CC1C2CC3(C)CC3C12
Rotational constants A, B, C (GHz): 3.05758, 1.32956, 1.24043
Dipole moment mu (Debye): 0.2186
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1168.5244
Zero-point vibrational energy (Hartree): 0.207436
Internal energy at 0 K (Hartree): -351.137734
Internal energy at 298.15 K (Hartree): -351.129245
Enthalpy at 298.15 K (Hartree): -351.1283
Free energy at 298.15 K (Hartree): -351.170142
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2204.4165266761
Atomization energy at 298.15 K (kcal/mol): -2219.5319634681
Atomization enthalpy at 298.15 K (kcal/mol): -2232.572227997
Atomization free energy at 298.15 K (kcal/mol): -2049.0120402991