Molecule SMILES: O=C1NC2C1NCC2=O
Rotational constants A, B, C (GHz): 3.13471, 1.49429, 1.22062
Dipole moment mu (Debye): 0.7915
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 993.8724
Zero-point vibrational energy (Hartree): 0.114326
Internal energy at 0 K (Hartree): -453.971705
Internal energy at 298.15 K (Hartree): -453.964358
Enthalpy at 298.15 K (Hartree): -453.963414
Free energy at 298.15 K (Hartree): -454.003941
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1530.699646443
Atomization energy at 298.15 K (kcal/mol): -1539.4207665251
Atomization enthalpy at 298.15 K (kcal/mol): -1547.717690523
Atomization free energy at 298.15 K (kcal/mol): -1427.542814424