Molecule SMILES: CCOC1CC1CCO
Rotational constants A, B, C (GHz): 2.89729, 0.70058, 0.60724
Dipole moment mu (Debye): 1.9642
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1915.0717
Zero-point vibrational energy (Hartree): 0.203452
Internal energy at 0 K (Hartree): -425.399642
Internal energy at 298.15 K (Hartree): -425.388748
Enthalpy at 298.15 K (Hartree): -425.387804
Free energy at 298.15 K (Hartree): -425.436834
Heat capacity at 298.15 K (cal/mol K): 38.615
Atomization energy at 0 K (kcal/mol): -2095.414448322
Atomization energy at 298.15 K (kcal/mol): -2109.0194709511
Atomization enthalpy at 298.15 K (kcal/mol): -2122.060362989
Atomization free energy at 298.15 K (kcal/mol): -1942.4999176571