Molecule SMILES: CCOC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.61679, 0.86183, 0.81341
Dipole moment mu (Debye): 1.3881
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1483.7317
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -460.174694
Internal energy at 298.15 K (Hartree): -460.165148
Enthalpy at 298.15 K (Hartree): -460.164204
Free energy at 298.15 K (Hartree): -460.211581
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1818.2669408551
Atomization energy at 298.15 K (kcal/mol): -1829.163007131
Atomization enthalpy at 298.15 K (kcal/mol): -1839.831915149
Atomization free energy at 298.15 K (kcal/mol): -1691.6469198171