Molecule SMILES: c1c(c(oc1N)N)C=O
Rotational constants A, B, C (GHz): 2.60873, 1.32169, 0.88201
Dipole moment mu (Debye): 5.5955
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1234.8552
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -453.985324
Internal energy at 298.15 K (Hartree): -453.976646
Enthalpy at 298.15 K (Hartree): -453.975702
Free energy at 298.15 K (Hartree): -454.018681
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1539.2456915141
Atomization energy at 298.15 K (kcal/mol): -1547.131597117
Atomization enthalpy at 298.15 K (kcal/mol): -1555.428521115
Atomization free energy at 298.15 K (kcal/mol): -1436.792297084