Molecule SMILES: CC1COC1
Rotational constants A, B, C (GHz): 10.13697, 4.32512, 3.50912
Dipole moment mu (Debye): 1.8995
Isotropic polarizability alpha (Bohr^3): 45.45
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 414.1575
Zero-point vibrational energy (Hartree): 0.114694
Internal energy at 0 K (Hartree): -232.325947
Internal energy at 298.15 K (Hartree): -232.320548
Enthalpy at 298.15 K (Hartree): -232.319604
Free energy at 298.15 K (Hartree): -232.354576
Heat capacity at 298.15 K (cal/mol K): 18.443
Atomization energy at 0 K (kcal/mol): -1174.757088864
Atomization energy at 298.15 K (kcal/mol): -1182.922863481
Atomization enthalpy at 298.15 K (kcal/mol): -1190.036305505
Atomization free energy at 298.15 K (kcal/mol): -1093.34658124