Molecule SMILES: CC1CCOC1
Rotational constants A, B, C (GHz): 6.72379, 3.02517, 2.29024
Dipole moment mu (Debye): 1.7082
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 594.9572
Zero-point vibrational energy (Hartree): 0.144241
Internal energy at 0 K (Hartree): -271.642927
Internal energy at 298.15 K (Hartree): -271.63658
Enthalpy at 298.15 K (Hartree): -271.635636
Free energy at 298.15 K (Hartree): -271.673114
Heat capacity at 298.15 K (cal/mol K): 22.656
Atomization energy at 0 K (kcal/mol): -1469.474220822
Atomization energy at 298.15 K (kcal/mol): -1479.711402648
Atomization enthalpy at 298.15 K (kcal/mol): -1488.603205178
Atomization free energy at 298.15 K (kcal/mol): -1366.543292043