Molecule SMILES: c1nc(=O)nnn1C=O
Rotational constants A, B, C (GHz): 5.06128, 1.16386, 0.97142
Dipole moment mu (Debye): 4.9059
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.1107
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1085.3608
Zero-point vibrational energy (Hartree): 0.065116
Internal energy at 0 K (Hartree): -484.852568
Internal energy at 298.15 K (Hartree): -484.845504
Enthalpy at 298.15 K (Hartree): -484.84456
Free energy at 298.15 K (Hartree): -484.884765
Heat capacity at 298.15 K (cal/mol K): 24.907
Atomization energy at 0 K (kcal/mol): -1159.074383936
Atomization energy at 298.15 K (kcal/mol): -1164.417623071
Atomization enthalpy at 298.15 K (kcal/mol): -1170.342563049
Atomization free energy at 298.15 K (kcal/mol): -1082.018788772