Molecule SMILES: c1cnnoc(=O)c1=O
Rotational constants A, B, C (GHz): 2.66742, 1.78822, 1.16632
Dipole moment mu (Debye): 5.2883
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.136
HOMO-LUMO gap (Hartree): 0.1421
Electronic spatial extent r2 (Bohr^2): 949.9626
Zero-point vibrational energy (Hartree): 0.062988
Internal energy at 0 K (Hartree): -488.633435
Internal energy at 298.15 K (Hartree): -488.62585
Enthalpy at 298.15 K (Hartree): -488.624906
Free energy at 298.15 K (Hartree): -488.666233
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1182.441564078
Atomization energy at 298.15 K (kcal/mol): -1187.458498533
Atomization enthalpy at 298.15 K (kcal/mol): -1193.383438511
Atomization free energy at 298.15 K (kcal/mol): -1106.123291989