Molecule SMILES: COCC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.76769, 0.79303, 0.74889
Dipole moment mu (Debye): 1.7325
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1575.0692
Zero-point vibrational energy (Hartree): 0.18101
Internal energy at 0 K (Hartree): -424.177992
Internal energy at 298.15 K (Hartree): -424.168445
Enthalpy at 298.15 K (Hartree): -424.167501
Free energy at 298.15 K (Hartree): -424.212682
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1956.6696983861
Atomization energy at 298.15 K (kcal/mol): -1969.3428701501
Atomization enthalpy at 298.15 K (kcal/mol): -1981.197770178
Atomization free energy at 298.15 K (kcal/mol): -1815.5561019751