Molecule SMILES: COC1(CCC1)C(C)O
Rotational constants A, B, C (GHz): 1.79757, 1.69646, 1.14791
Dipole moment mu (Debye): 0.4244
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1215.1592
Zero-point vibrational energy (Hartree): 0.203575
Internal energy at 0 K (Hartree): -425.406215
Internal energy at 298.15 K (Hartree): -425.395874
Enthalpy at 298.15 K (Hartree): -425.394929
Free energy at 298.15 K (Hartree): -425.440939
Heat capacity at 298.15 K (cal/mol K): 38.878
Atomization energy at 0 K (kcal/mol): -2099.539064979
Atomization energy at 298.15 K (kcal/mol): -2113.491100085
Atomization enthalpy at 298.15 K (kcal/mol): -2126.531364614
Atomization free energy at 298.15 K (kcal/mol): -1945.075842102