Molecule SMILES: CC1CCOC(C)C1=O
Rotational constants A, B, C (GHz): 2.23089, 1.61215, 1.00156
Dipole moment mu (Debye): 2.6137
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1228.5491
Zero-point vibrational energy (Hartree): 0.182026
Internal energy at 0 K (Hartree): -424.262427
Internal energy at 298.15 K (Hartree): -424.253159
Enthalpy at 298.15 K (Hartree): -424.252215
Free energy at 298.15 K (Hartree): -424.296367
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -2009.6534208011
Atomization energy at 298.15 K (kcal/mol): -2022.501667576
Atomization enthalpy at 298.15 K (kcal/mol): -2034.356567604
Atomization free energy at 298.15 K (kcal/mol): -1868.06919264