Molecule SMILES: COC1(CC1)C(C)O
Rotational constants A, B, C (GHz): 2.57925, 1.82489, 1.38283
Dipole moment mu (Debye): 0.4245
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1003.2558
Zero-point vibrational energy (Hartree): 0.174441
Internal energy at 0 K (Hartree): -386.113725
Internal energy at 298.15 K (Hartree): -386.104285
Enthalpy at 298.15 K (Hartree): -386.103341
Free energy at 298.15 K (Hartree): -386.147431
Heat capacity at 298.15 K (cal/mol K): 34.882
Atomization energy at 0 K (kcal/mol): -1820.189628431
Atomization energy at 298.15 K (kcal/mol): -1832.0407634051
Atomization enthalpy at 298.15 K (kcal/mol): -1843.303294937
Atomization free energy at 298.15 K (kcal/mol): -1687.5856815691