Molecule SMILES: OC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.91695, 2.38797, 2.38294
Dipole moment mu (Debye): 0.8521
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 720.8017
Zero-point vibrational energy (Hartree): 0.131526
Internal energy at 0 K (Hartree): -383.685112
Internal energy at 298.15 K (Hartree): -383.678877
Enthalpy at 298.15 K (Hartree): -383.677933
Free energy at 298.15 K (Hartree): -383.714995
Heat capacity at 298.15 K (cal/mol K): 25.529
Atomization energy at 0 K (kcal/mol): -1551.9163532421
Atomization energy at 298.15 K (kcal/mol): -1562.2244435851
Atomization enthalpy at 298.15 K (kcal/mol): -1571.114991097
Atomization free energy at 298.15 K (kcal/mol): -1443.655363017