Molecule SMILES: c1coc(=O)c(c1N)N
Rotational constants A, B, C (GHz): 2.37394, 1.88708, 1.05569
Dipole moment mu (Debye): 4.9799
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1056.4725
Zero-point vibrational energy (Hartree): 0.114716
Internal energy at 0 K (Hartree): -454.00975
Internal energy at 298.15 K (Hartree): -454.001923
Enthalpy at 298.15 K (Hartree): -454.000979
Free energy at 298.15 K (Hartree): -454.041732
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1554.573226348
Atomization energy at 298.15 K (kcal/mol): -1562.99314211
Atomization enthalpy at 298.15 K (kcal/mol): -1571.290066108
Atomization free energy at 298.15 K (kcal/mol): -1451.257007043