Molecule SMILES: C1CC23CCC12C1OC31
Rotational constants A, B, C (GHz): 2.64481, 2.00399, 1.71355
Dipole moment mu (Debye): 1.7119
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 897.9211
Zero-point vibrational energy (Hartree): 0.160204
Internal energy at 0 K (Hartree): -385.795385
Internal energy at 298.15 K (Hartree): -385.788439
Enthalpy at 298.15 K (Hartree): -385.787495
Free energy at 298.15 K (Hartree): -385.826265
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1853.5988351001
Atomization energy at 298.15 K (kcal/mol): -1866.1276797941
Atomization enthalpy at 298.15 K (kcal/mol): -1876.796587812
Atomization free energy at 298.15 K (kcal/mol): -1723.7214148431