Molecule SMILES: N=C1OCCNC1=O
Rotational constants A, B, C (GHz): 3.07842, 2.36972, 1.40514
Dipole moment mu (Debye): 6.0435
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 834.475
Zero-point vibrational energy (Hartree): 0.109399
Internal energy at 0 K (Hartree): -415.893922
Internal energy at 298.15 K (Hartree): -415.887044
Enthalpy at 298.15 K (Hartree): -415.8861
Free energy at 298.15 K (Hartree): -415.925376
Heat capacity at 298.15 K (cal/mol K): 25.366
Atomization energy at 0 K (kcal/mol): -1385.738164844
Atomization energy at 298.15 K (kcal/mol): -1393.864406394
Atomization enthalpy at 298.15 K (kcal/mol): -1401.568961896
Atomization free energy at 298.15 K (kcal/mol): -1291.217739192