Molecule SMILES: O=CNC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.24498, 1.13577, 0.96975
Dipole moment mu (Debye): 4.4138
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1193.5472
Zero-point vibrational energy (Hartree): 0.112638
Internal energy at 0 K (Hartree): -453.939771
Internal energy at 298.15 K (Hartree): -453.931761
Enthalpy at 298.15 K (Hartree): -453.930817
Free energy at 298.15 K (Hartree): -453.973493
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1510.6607740371
Atomization energy at 298.15 K (kcal/mol): -1518.9658556521
Atomization enthalpy at 298.15 K (kcal/mol): -1527.26277965
Atomization free energy at 298.15 K (kcal/mol): -1408.436420392