Molecule SMILES: O=CC1NC11CNC1=O
Rotational constants A, B, C (GHz): 3.22449, 1.07314, 0.9848
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1203.9534
Zero-point vibrational energy (Hartree): 0.111978
Internal energy at 0 K (Hartree): -453.940476
Internal energy at 298.15 K (Hartree): -453.932161
Enthalpy at 298.15 K (Hartree): -453.931217
Free energy at 298.15 K (Hartree): -453.974084
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1511.103167882
Atomization energy at 298.15 K (kcal/mol): -1519.2168592521
Atomization enthalpy at 298.15 K (kcal/mol): -1527.51378325
Atomization free energy at 298.15 K (kcal/mol): -1408.807278211