Molecule SMILES: CNC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 4.86598, 0.73602, 0.71681
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1625.9878
Zero-point vibrational energy (Hartree): 0.146268
Internal energy at 0 K (Hartree): -476.236343
Internal energy at 298.15 K (Hartree): -476.226491
Enthalpy at 298.15 K (Hartree): -476.225547
Free energy at 298.15 K (Hartree): -476.272924
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1708.348071852
Atomization energy at 298.15 K (kcal/mol): -1718.162940121
Atomization enthalpy at 298.15 K (kcal/mol): -1728.238852134
Atomization free energy at 298.15 K (kcal/mol): -1587.913407027