Molecule SMILES: CNc1c(=O)oncn1
Rotational constants A, B, C (GHz): 2.85409, 1.55705, 1.01382
Dipole moment mu (Debye): 4.6403
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1095.0228
Zero-point vibrational energy (Hartree): 0.101581
Internal energy at 0 K (Hartree): -470.017732
Internal energy at 298.15 K (Hartree): -470.0097
Enthalpy at 298.15 K (Hartree): -470.008756
Free energy at 298.15 K (Hartree): -470.051444
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1410.977831842
Atomization energy at 298.15 K (kcal/mol): -1418.379928006
Atomization enthalpy at 298.15 K (kcal/mol): -1426.083855999
Atomization free energy at 298.15 K (kcal/mol): -1315.124577074