Molecule SMILES: CC1(O)CC2C3OC1C23
Rotational constants A, B, C (GHz): 2.97672, 1.67275, 1.50896
Dipole moment mu (Debye): 1.5601
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 957.9812
Zero-point vibrational energy (Hartree): 0.159396
Internal energy at 0 K (Hartree): -422.993021
Internal energy at 298.15 K (Hartree): -422.985351
Enthalpy at 298.15 K (Hartree): -422.984407
Free energy at 298.15 K (Hartree): -423.02456
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1840.9413510611
Atomization energy at 298.15 K (kcal/mol): -1853.0152517301
Atomization enthalpy at 298.15 K (kcal/mol): -1863.684159748
Atomization free energy at 298.15 K (kcal/mol): -1711.221435563