Molecule SMILES: CCC1OCC(C)C1=O
Rotational constants A, B, C (GHz): 2.79251, 1.1811, 0.94651
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1332.4909
Zero-point vibrational energy (Hartree): 0.181451
Internal energy at 0 K (Hartree): -424.261606
Internal energy at 298.15 K (Hartree): -424.251981
Enthalpy at 298.15 K (Hartree): -424.251037
Free energy at 298.15 K (Hartree): -424.296433
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -2009.138235912
Atomization energy at 298.15 K (kcal/mol): -2021.762461974
Atomization enthalpy at 298.15 K (kcal/mol): -2033.617362002
Atomization free energy at 298.15 K (kcal/mol): -1868.110608234