Molecule SMILES: CC1C2OC(C)C1C2=O
Rotational constants A, B, C (GHz): 2.47642, 1.59668, 1.27564
Dipole moment mu (Debye): 2.8084
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1068.2989
Zero-point vibrational energy (Hartree): 0.158973
Internal energy at 0 K (Hartree): -423.016362
Internal energy at 298.15 K (Hartree): -423.008063
Enthalpy at 298.15 K (Hartree): -423.007119
Free energy at 298.15 K (Hartree): -423.048836
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1855.5880386301
Atomization energy at 298.15 K (kcal/mol): -1867.267236138
Atomization enthalpy at 298.15 K (kcal/mol): -1877.936144156
Atomization free energy at 298.15 K (kcal/mol): -1726.454844047