Molecule SMILES: N=C1OCCNC1C=O
Rotational constants A, B, C (GHz): 2.52949, 1.5145, 0.9948
Dipole moment mu (Debye): 3.5939
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1147.9505
Zero-point vibrational energy (Hartree): 0.136925
Internal energy at 0 K (Hartree): -455.151183
Internal energy at 298.15 K (Hartree): -455.143036
Enthalpy at 298.15 K (Hartree): -455.142092
Free energy at 298.15 K (Hartree): -455.184434
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1642.981086831
Atomization energy at 298.15 K (kcal/mol): -1652.977305201
Atomization enthalpy at 298.15 K (kcal/mol): -1662.460221209
Atomization free energy at 298.15 K (kcal/mol): -1527.090214675