Molecule SMILES: CC1OCC1(C)O
Rotational constants A, B, C (GHz): 3.38529, 2.49965, 2.08605
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 730.4646
Zero-point vibrational energy (Hartree): 0.146404
Internal energy at 0 K (Hartree): -346.840522
Internal energy at 298.15 K (Hartree): -346.832677
Enthalpy at 298.15 K (Hartree): -346.831732
Free energy at 298.15 K (Hartree): -346.871994
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1552.9429579661
Atomization energy at 298.15 K (kcal/mol): -1563.128684054
Atomization enthalpy at 298.15 K (kcal/mol): -1572.612227571
Atomization free energy at 298.15 K (kcal/mol): -1441.435236175