Molecule SMILES: CCOC(=O)CC1CC1
Rotational constants A, B, C (GHz): 4.8397, 0.67056, 0.63781
Dipole moment mu (Debye): 1.6985
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1848.5724
Zero-point vibrational energy (Hartree): 0.180704
Internal energy at 0 K (Hartree): -424.256063
Internal energy at 298.15 K (Hartree): -424.245848
Enthalpy at 298.15 K (Hartree): -424.244903
Free energy at 298.15 K (Hartree): -424.293613
Heat capacity at 298.15 K (cal/mol K): 35.803
Atomization energy at 0 K (kcal/mol): -2005.659953525
Atomization energy at 298.15 K (kcal/mol): -2017.913949277
Atomization enthalpy at 298.15 K (kcal/mol): -2029.768221796
Atomization free energy at 298.15 K (kcal/mol): -1866.341032854