Molecule SMILES: C1CC2(COC2)OC1=O
Rotational constants A, B, C (GHz): 3.84972, 1.16883, 1.0577
Dipole moment mu (Debye): 3.3727
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1143.1224
Zero-point vibrational energy (Hartree): 0.136595
Internal energy at 0 K (Hartree): -458.989408
Internal energy at 298.15 K (Hartree): -458.981733
Enthalpy at 298.15 K (Hartree): -458.980788
Free energy at 298.15 K (Hartree): -459.022325
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1702.3409281951
Atomization energy at 298.15 K (kcal/mol): -1712.6339583221
Atomization enthalpy at 298.15 K (kcal/mol): -1722.1162468211
Atomization free energy at 298.15 K (kcal/mol): -1586.6006581991