Molecule SMILES: CC1(C)CCC11CC1O
Rotational constants A, B, C (GHz): 2.16365, 1.50409, 1.2783
Dipole moment mu (Debye): 1.2944
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1162.4909
Zero-point vibrational energy (Hartree): 0.203881
Internal energy at 0 K (Hartree): -388.268237
Internal energy at 298.15 K (Hartree): -388.258449
Enthalpy at 298.15 K (Hartree): -388.257505
Free energy at 298.15 K (Hartree): -388.302044
Heat capacity at 298.15 K (cal/mol K): 38.342
Atomization energy at 0 K (kcal/mol): -2149.6324809401
Atomization energy at 298.15 K (kcal/mol): -2163.9321560321
Atomization enthalpy at 298.15 K (kcal/mol): -2176.97304807
Atomization free energy at 298.15 K (kcal/mol): -1994.8498559821