Molecule SMILES: O=CNC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.17097, 1.26243, 1.06408
Dipole moment mu (Debye): 3.7142
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1112.1954
Zero-point vibrational energy (Hartree): 0.113033
Internal energy at 0 K (Hartree): -453.953676
Internal energy at 298.15 K (Hartree): -453.945785
Enthalpy at 298.15 K (Hartree): -453.944841
Free energy at 298.15 K (Hartree): -453.98682
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1519.386286682
Atomization energy at 298.15 K (kcal/mol): -1527.766041868
Atomization enthalpy at 298.15 K (kcal/mol): -1536.062965866
Atomization free energy at 298.15 K (kcal/mol): -1416.799232835