Molecule SMILES: CN1C2C1C1NC2C1=O
Rotational constants A, B, C (GHz): 3.08969, 1.56551, 1.32494
Dipole moment mu (Debye): 4.7182
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1001.9685
Zero-point vibrational energy (Hartree): 0.136636
Internal energy at 0 K (Hartree): -417.938472
Internal energy at 298.15 K (Hartree): -417.931248
Enthalpy at 298.15 K (Hartree): -417.930303
Free energy at 298.15 K (Hartree): -417.969861
Heat capacity at 298.15 K (cal/mol K): 28.903
Atomization energy at 0 K (kcal/mol): -1646.178872695
Atomization energy at 298.15 K (kcal/mol): -1656.754909381
Atomization enthalpy at 298.15 K (kcal/mol): -1666.23719788
Atomization free energy at 298.15 K (kcal/mol): -1529.375602453