Molecule SMILES: CNC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.36501, 1.5851, 1.09569
Dipole moment mu (Debye): 4.1685
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1124.3182
Zero-point vibrational energy (Hartree): 0.148522
Internal energy at 0 K (Hartree): -476.247981
Internal energy at 298.15 K (Hartree): -476.239383
Enthalpy at 298.15 K (Hartree): -476.238439
Free energy at 298.15 K (Hartree): -476.281458
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1715.651021594
Atomization energy at 298.15 K (kcal/mol): -1726.252786149
Atomization enthalpy at 298.15 K (kcal/mol): -1736.3286981621
Atomization free energy at 298.15 K (kcal/mol): -1593.268568833