Molecule SMILES: OC1(C#N)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.44442, 1.58092, 1.37616
Dipole moment mu (Debye): 3.8898
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 960.8973
Zero-point vibrational energy (Hartree): 0.08755
Internal energy at 0 K (Hartree): -452.702152
Internal energy at 298.15 K (Hartree): -452.694054
Enthalpy at 298.15 K (Hartree): -452.693109
Free energy at 298.15 K (Hartree): -452.734967
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1361.89533288
Atomization energy at 298.15 K (kcal/mol): -1368.368088215
Atomization enthalpy at 298.15 K (kcal/mol): -1375.478392694
Atomization free energy at 298.15 K (kcal/mol): -1272.472790344