Molecule SMILES: c1c(nn(n1)CC=O)O
Rotational constants A, B, C (GHz): 4.41422, 0.92396, 0.80854
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1331.9358
Zero-point vibrational energy (Hartree): 0.100784
Internal energy at 0 K (Hartree): -470.009312
Internal energy at 298.15 K (Hartree): -470.001203
Enthalpy at 298.15 K (Hartree): -470.000259
Free energy at 298.15 K (Hartree): -470.043832
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1405.694206062
Atomization energy at 298.15 K (kcal/mol): -1413.047984033
Atomization enthalpy at 298.15 K (kcal/mol): -1420.751912026
Atomization free energy at 298.15 K (kcal/mol): -1310.347978566