Molecule SMILES: CC1CCC(C)O1
Rotational constants A, B, C (GHz): 4.81663, 2.02164, 1.57387
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 851.3752
Zero-point vibrational energy (Hartree): 0.172079
Internal energy at 0 K (Hartree): -310.942587
Internal energy at 298.15 K (Hartree): -310.934911
Enthalpy at 298.15 K (Hartree): -310.933967
Free energy at 298.15 K (Hartree): -310.974709
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1753.3228969
Atomization energy at 298.15 K (kcal/mol): -1765.3924050061
Atomization enthalpy at 298.15 K (kcal/mol): -1776.062568042
Atomization free energy at 298.15 K (kcal/mol): -1629.1081178591