Molecule SMILES: NC(=O)C1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.54476, 1.65251, 1.13445
Dipole moment mu (Debye): 2.5016
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1035.5184
Zero-point vibrational energy (Hartree): 0.112525
Internal energy at 0 K (Hartree): -453.941759
Internal energy at 298.15 K (Hartree): -453.933734
Enthalpy at 298.15 K (Hartree): -453.93279
Free energy at 298.15 K (Hartree): -453.97479
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1511.908261929
Atomization energy at 298.15 K (kcal/mol): -1520.203930909
Atomization enthalpy at 298.15 K (kcal/mol): -1528.500854907
Atomization free energy at 298.15 K (kcal/mol): -1409.250299565