Molecule SMILES: CCOC(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.64397, 0.97733, 0.77234
Dipole moment mu (Debye): 2.2189
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1527.0506
Zero-point vibrational energy (Hartree): 0.169975
Internal energy at 0 K (Hartree): -440.295077
Internal energy at 298.15 K (Hartree): -440.28515
Enthalpy at 298.15 K (Hartree): -440.284206
Free energy at 298.15 K (Hartree): -440.331874
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1881.5374183071
Atomization energy at 298.15 K (kcal/mol): -1893.082956398
Atomization enthalpy at 298.15 K (kcal/mol): -1904.344860421
Atomization free energy at 298.15 K (kcal/mol): -1748.123357326