Molecule SMILES: CC1(C)OCC1(C)C=O
Rotational constants A, B, C (GHz): 2.18455, 1.46141, 1.31091
Dipole moment mu (Debye): 3.0579
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1132.5245
Zero-point vibrational energy (Hartree): 0.17878
Internal energy at 0 K (Hartree): -424.228739
Internal energy at 298.15 K (Hartree): -424.218586
Enthalpy at 298.15 K (Hartree): -424.217642
Free energy at 298.15 K (Hartree): -424.263902
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -1988.5138976091
Atomization energy at 298.15 K (kcal/mol): -2000.8067989191
Atomization enthalpy at 298.15 K (kcal/mol): -2012.661698947
Atomization free energy at 298.15 K (kcal/mol): -1847.697112955