Molecule SMILES: CC1COC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.31823, 1.3778, 1.17819
Dipole moment mu (Debye): 1.7858
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1194.448
Zero-point vibrational energy (Hartree): 0.178986
Internal energy at 0 K (Hartree): -424.238879
Internal energy at 298.15 K (Hartree): -424.228481
Enthalpy at 298.15 K (Hartree): -424.227537
Free energy at 298.15 K (Hartree): -424.27551
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -1994.8768388691
Atomization energy at 298.15 K (kcal/mol): -2007.016000474
Atomization enthalpy at 298.15 K (kcal/mol): -2018.870900502
Atomization free energy at 298.15 K (kcal/mol): -1854.981237427