Molecule SMILES: CC1OC1(C)C
Rotational constants A, B, C (GHz): 5.42634, 2.9036, 2.43856
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 56.95
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3468
Electronic spatial extent r2 (Bohr^2): 616.1558
Zero-point vibrational energy (Hartree): 0.140619
Internal energy at 0 K (Hartree): -271.630416
Internal energy at 298.15 K (Hartree): -271.623061
Enthalpy at 298.15 K (Hartree): -271.622116
Free energy at 298.15 K (Hartree): -271.660915
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1461.623455723
Atomization energy at 298.15 K (kcal/mol): -1471.228108477
Atomization enthalpy at 298.15 K (kcal/mol): -1480.119283498
Atomization free energy at 298.15 K (kcal/mol): -1358.888309752