Molecule SMILES: CC1C2CC3CC3C12C
Rotational constants A, B, C (GHz): 2.03613, 1.74311, 1.43096
Dipole moment mu (Debye): 0.1805
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1104.9323
Zero-point vibrational energy (Hartree): 0.20725
Internal energy at 0 K (Hartree): -351.137123
Internal energy at 298.15 K (Hartree): -351.128581
Enthalpy at 298.15 K (Hartree): -351.127637
Free energy at 298.15 K (Hartree): -351.169474
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -2204.033118677
Atomization energy at 298.15 K (kcal/mol): -2219.1152974921
Atomization enthalpy at 298.15 K (kcal/mol): -2232.15618953
Atomization free energy at 298.15 K (kcal/mol): -2048.592864287