Molecule SMILES: CC12CC3CCC(C1)C23
Rotational constants A, B, C (GHz): 3.05582, 1.59874, 1.29969
Dipole moment mu (Debye): 0.1541
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1085.6293
Zero-point vibrational energy (Hartree): 0.208515
Internal energy at 0 K (Hartree): -351.154946
Internal energy at 298.15 K (Hartree): -351.147144
Enthalpy at 298.15 K (Hartree): -351.1462
Free energy at 298.15 K (Hartree): -351.18691
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -2215.217211584
Atomization energy at 298.15 K (kcal/mol): -2230.7637470591
Atomization enthalpy at 298.15 K (kcal/mol): -2243.804639097
Atomization free energy at 298.15 K (kcal/mol): -2059.5341112111