Molecule SMILES: OCCC1COC(=O)N1
Rotational constants A, B, C (GHz): 3.35965, 0.88374, 0.78001
Dipole moment mu (Debye): 5.228
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1455.8008
Zero-point vibrational energy (Hartree): 0.148513
Internal energy at 0 K (Hartree): -476.266042
Internal energy at 298.15 K (Hartree): -476.257109
Enthalpy at 298.15 K (Hartree): -476.256165
Free energy at 298.15 K (Hartree): -476.30065
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1726.9844616431
Atomization energy at 298.15 K (kcal/mol): -1737.376010683
Atomization enthalpy at 298.15 K (kcal/mol): -1747.451922696
Atomization free energy at 298.15 K (kcal/mol): -1605.3117215611