Molecule SMILES: c1cnn(n1)C(=O)CO
Rotational constants A, B, C (GHz): 4.56326, 1.10416, 0.89396
Dipole moment mu (Debye): 4.3762
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1207.9326
Zero-point vibrational energy (Hartree): 0.101206
Internal energy at 0 K (Hartree): -470.011291
Internal energy at 298.15 K (Hartree): -470.003311
Enthalpy at 298.15 K (Hartree): -470.002367
Free energy at 298.15 K (Hartree): -470.044606
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1406.936046373
Atomization energy at 298.15 K (kcal/mol): -1414.370773005
Atomization enthalpy at 298.15 K (kcal/mol): -1422.074700998
Atomization free energy at 298.15 K (kcal/mol): -1310.833670532