Molecule SMILES: COC1CC1(C)O
Rotational constants A, B, C (GHz): 4.12925, 1.91362, 1.77573
Dipole moment mu (Debye): 0.8854
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 806.1761
Zero-point vibrational energy (Hartree): 0.145684
Internal energy at 0 K (Hartree): -346.825562
Internal energy at 298.15 K (Hartree): -346.817332
Enthalpy at 298.15 K (Hartree): -346.816388
Free energy at 298.15 K (Hartree): -346.857503
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1543.555423326
Atomization energy at 298.15 K (kcal/mol): -1553.499558449
Atomization enthalpy at 298.15 K (kcal/mol): -1562.983729475
Atomization free energy at 298.15 K (kcal/mol): -1432.342003256