Molecule SMILES: CCC1C(C)CC11CO1
Rotational constants A, B, C (GHz): 2.13743, 1.3538, 1.00071
Dipole moment mu (Debye): 1.8526
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1315.4751
Zero-point vibrational energy (Hartree): 0.204578
Internal energy at 0 K (Hartree): -388.268423
Internal energy at 298.15 K (Hartree): -388.258762
Enthalpy at 298.15 K (Hartree): -388.257818
Free energy at 298.15 K (Hartree): -388.30274
Heat capacity at 298.15 K (cal/mol K): 36.792
Atomization energy at 0 K (kcal/mol): -2149.749197614
Atomization energy at 298.15 K (kcal/mol): -2164.1285663491
Atomization enthalpy at 298.15 K (kcal/mol): -2177.169458387
Atomization free energy at 298.15 K (kcal/mol): -1995.286602246