Molecule SMILES: c1coc(c(c1=O)N)N
Rotational constants A, B, C (GHz): 2.37535, 1.88491, 1.05558
Dipole moment mu (Debye): 4.1952
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1056.0531
Zero-point vibrational energy (Hartree): 0.114784
Internal energy at 0 K (Hartree): -453.994948
Internal energy at 298.15 K (Hartree): -453.9871
Enthalpy at 298.15 K (Hartree): -453.986156
Free energy at 298.15 K (Hartree): -454.026949
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1545.28483813
Atomization energy at 298.15 K (kcal/mol): -1553.691576203
Atomization enthalpy at 298.15 K (kcal/mol): -1561.988500201
Atomization free energy at 298.15 K (kcal/mol): -1441.980541496