Molecule SMILES: c1c(ncoc1=O)N
Rotational constants A, B, C (GHz): 4.23426, 1.91035, 1.31669
Dipole moment mu (Debye): 4.8832
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 839.1723
Zero-point vibrational energy (Hartree): 0.085375
Internal energy at 0 K (Hartree): -414.731149
Internal energy at 298.15 K (Hartree): -414.72449
Enthalpy at 298.15 K (Hartree): -414.723546
Free energy at 298.15 K (Hartree): -414.761903
Heat capacity at 298.15 K (cal/mol K): 24.772
Atomization energy at 0 K (kcal/mol): -1283.9392623011
Atomization energy at 298.15 K (kcal/mol): -1290.425822834
Atomization enthalpy at 298.15 K (kcal/mol): -1296.944386326
Atomization free energy at 298.15 K (kcal/mol): -1202.350542121