Molecule SMILES: c1c(nnnn1)OC=O
Rotational constants A, B, C (GHz): 5.79141, 1.01224, 0.86449
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.1098
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1187.3847
Zero-point vibrational energy (Hartree): 0.06422
Internal energy at 0 K (Hartree): -484.820684
Internal energy at 298.15 K (Hartree): -484.813418
Enthalpy at 298.15 K (Hartree): -484.812474
Free energy at 298.15 K (Hartree): -484.853544
Heat capacity at 298.15 K (cal/mol K): 24.682
Atomization energy at 0 K (kcal/mol): -1139.0668869801
Atomization energy at 298.15 K (kcal/mol): -1144.2833692971
Atomization enthalpy at 298.15 K (kcal/mol): -1150.2083092751
Atomization free energy at 298.15 K (kcal/mol): -1062.427330283