Molecule SMILES: C1CCOC1
Rotational constants A, B, C (GHz): 7.13328, 6.90764, 3.97481
Dipole moment mu (Debye): 1.465
Isotropic polarizability alpha (Bohr^3): 45.06
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 374.1439
Zero-point vibrational energy (Hartree): 0.116649
Internal energy at 0 K (Hartree): -232.351764
Internal energy at 298.15 K (Hartree): -232.346824
Enthalpy at 298.15 K (Hartree): -232.34588
Free energy at 298.15 K (Hartree): -232.380488
Heat capacity at 298.15 K (cal/mol K): 16.873
Atomization energy at 0 K (kcal/mol): -1190.957488717
Atomization energy at 298.15 K (kcal/mol): -1199.411289965
Atomization enthalpy at 298.15 K (kcal/mol): -1206.524731989
Atomization free energy at 298.15 K (kcal/mol): -1109.606594448