Molecule SMILES: N=C1NC2COC12C=O
Rotational constants A, B, C (GHz): 2.12788, 1.83902, 1.35558
Dipole moment mu (Debye): 4.6754
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 982.6184
Zero-point vibrational energy (Hartree): 0.111765
Internal energy at 0 K (Hartree): -453.905215
Internal energy at 298.15 K (Hartree): -453.897254
Enthalpy at 298.15 K (Hartree): -453.896309
Free energy at 298.15 K (Hartree): -453.938407
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1488.976573033
Atomization energy at 298.15 K (kcal/mol): -1497.312402589
Atomization enthalpy at 298.15 K (kcal/mol): -1505.608699078
Atomization free energy at 298.15 K (kcal/mol): -1386.419639618