Molecule SMILES: N=C1OCC2NC1C2=O
Rotational constants A, B, C (GHz): 2.56258, 1.7348, 1.4694
Dipole moment mu (Debye): 3.7232
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 928.6015
Zero-point vibrational energy (Hartree): 0.114628
Internal energy at 0 K (Hartree): -453.937043
Internal energy at 298.15 K (Hartree): -453.93002
Enthalpy at 298.15 K (Hartree): -453.929075
Free energy at 298.15 K (Hartree): -453.968758
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1508.948929485
Atomization energy at 298.15 K (kcal/mol): -1517.8733624831
Atomization enthalpy at 298.15 K (kcal/mol): -1526.169658972
Atomization free energy at 298.15 K (kcal/mol): -1405.465165277