Molecule SMILES: N=C1OCC2NC12C=O
Rotational constants A, B, C (GHz): 2.78513, 1.62727, 1.15754
Dipole moment mu (Debye): 3.3191
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1018.8095
Zero-point vibrational energy (Hartree): 0.11372
Internal energy at 0 K (Hartree): -453.942963
Internal energy at 298.15 K (Hartree): -453.935484
Enthalpy at 298.15 K (Hartree): -453.93454
Free energy at 298.15 K (Hartree): -453.975093
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1512.663782765
Atomization energy at 298.15 K (kcal/mol): -1521.302071659
Atomization enthalpy at 298.15 K (kcal/mol): -1529.598995657
Atomization free energy at 298.15 K (kcal/mol): -1409.440434792