Molecule SMILES: CC1C2CC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.76208, 1.52027, 1.47832
Dipole moment mu (Debye): 0.0881
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1064.1948
Zero-point vibrational energy (Hartree): 0.209668
Internal energy at 0 K (Hartree): -351.136694
Internal energy at 298.15 K (Hartree): -351.129038
Enthalpy at 298.15 K (Hartree): -351.128094
Free energy at 298.15 K (Hartree): -351.168366
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -2203.763917316
Atomization energy at 298.15 K (kcal/mol): -2219.4020691051
Atomization enthalpy at 298.15 K (kcal/mol): -2232.442961143
Atomization free energy at 298.15 K (kcal/mol): -2047.8975843151