Molecule SMILES: N=C1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.8928, 1.62195, 1.28712
Dipole moment mu (Debye): 3.8376
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 892.3801
Zero-point vibrational energy (Hartree): 0.108862
Internal energy at 0 K (Hartree): -415.895981
Internal energy at 298.15 K (Hartree): -415.888909
Enthalpy at 298.15 K (Hartree): -415.887965
Free energy at 298.15 K (Hartree): -415.927636
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1387.030205875
Atomization energy at 298.15 K (kcal/mol): -1395.034710679
Atomization enthalpy at 298.15 K (kcal/mol): -1402.739266181
Atomization free energy at 298.15 K (kcal/mol): -1292.635909532