Molecule SMILES: CN1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.87087, 1.80328, 1.2497
Dipole moment mu (Debye): 0.9727
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 923.1758
Zero-point vibrational energy (Hartree): 0.12009
Internal energy at 0 K (Hartree): -396.039198
Internal energy at 298.15 K (Hartree): -396.031361
Enthalpy at 298.15 K (Hartree): -396.030417
Free energy at 298.15 K (Hartree): -396.07255
Heat capacity at 298.15 K (cal/mol K): 27.532
Atomization energy at 0 K (kcal/mol): -1464.629223833
Atomization energy at 298.15 K (kcal/mol): -1473.042236996
Atomization enthalpy at 298.15 K (kcal/mol): -1481.339788503
Atomization free energy at 298.15 K (kcal/mol): -1364.56224613