Molecule SMILES: c1nc(nnn1)C=O
Rotational constants A, B, C (GHz): 5.92324, 1.68105, 1.30943
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 55.15
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.1265
HOMO-LUMO gap (Hartree): 0.145
Electronic spatial extent r2 (Bohr^2): 819.9828
Zero-point vibrational energy (Hartree): 0.060138
Internal energy at 0 K (Hartree): -409.607381
Internal energy at 298.15 K (Hartree): -409.601117
Enthalpy at 298.15 K (Hartree): -409.600173
Free energy at 298.15 K (Hartree): -409.638386
Heat capacity at 298.15 K (cal/mol K): 21.19
Atomization energy at 0 K (kcal/mol): -1045.741238464
Atomization energy at 298.15 K (kcal/mol): -1050.697932055
Atomization enthalpy at 298.15 K (kcal/mol): -1056.030503537
Atomization free energy at 298.15 K (kcal/mol): -977.320794649