Molecule SMILES: O=C1OCC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.47017, 0.99896, 0.85277
Dipole moment mu (Debye): 5.494
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1317.5942
Zero-point vibrational energy (Hartree): 0.137052
Internal energy at 0 K (Hartree): -459.002121
Internal energy at 298.15 K (Hartree): -458.994251
Enthalpy at 298.15 K (Hartree): -458.993307
Free energy at 298.15 K (Hartree): -459.03555
Heat capacity at 298.15 K (cal/mol K): 28.807
Atomization energy at 0 K (kcal/mol): -1710.3184501121
Atomization energy at 298.15 K (kcal/mol): -1720.4891159841
Atomization enthalpy at 298.15 K (kcal/mol): -1729.9720319921
Atomization free energy at 298.15 K (kcal/mol): -1594.899464724