Molecule SMILES: C1CC11C2C3CC1C23
Rotational constants A, B, C (GHz): 4.51884, 1.968, 1.80971
Dipole moment mu (Debye): 0.3536
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0989
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 805.2908
Zero-point vibrational energy (Hartree): 0.155408
Internal energy at 0 K (Hartree): -310.597321
Internal energy at 298.15 K (Hartree): -310.591091
Enthalpy at 298.15 K (Hartree): -310.590147
Free energy at 298.15 K (Hartree): -310.627233
Heat capacity at 298.15 K (cal/mol K): 26.258
Atomization energy at 0 K (kcal/mol): -1769.8357962351
Atomization energy at 298.15 K (kcal/mol): -1781.9253846291
Atomization enthalpy at 298.15 K (kcal/mol): -1792.001924151
Atomization free energy at 298.15 K (kcal/mol): -1648.734089343