Molecule SMILES: OCC1OC1CNC=O
Rotational constants A, B, C (GHz): 5.27109, 0.63027, 0.61114
Dipole moment mu (Debye): 1.9936
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1786.1726
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -476.214617
Internal energy at 298.15 K (Hartree): -476.204896
Enthalpy at 298.15 K (Hartree): -476.203951
Free energy at 298.15 K (Hartree): -476.251219
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1694.7148113181
Atomization energy at 298.15 K (kcal/mol): -1704.6118832661
Atomization enthalpy at 298.15 K (kcal/mol): -1714.68716777
Atomization free energy at 298.15 K (kcal/mol): -1574.293324182