Molecule SMILES: OCC1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.86568, 1.3615, 1.02988
Dipole moment mu (Debye): 4.3686
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1126.2006
Zero-point vibrational energy (Hartree): 0.124927
Internal energy at 0 K (Hartree): -475.030898
Internal energy at 298.15 K (Hartree): -475.022898
Enthalpy at 298.15 K (Hartree): -475.021954
Free energy at 298.15 K (Hartree): -475.063739
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1579.772105261
Atomization energy at 298.15 K (kcal/mol): -1588.97201471
Atomization enthalpy at 298.15 K (kcal/mol): -1597.861934713
Atomization free energy at 298.15 K (kcal/mol): -1470.361518548