Molecule SMILES: c1c(nnn1CC=O)O
Rotational constants A, B, C (GHz): 4.9763, 0.86721, 0.78642
Dipole moment mu (Debye): 1.3611
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1365.5594
Zero-point vibrational energy (Hartree): 0.100316
Internal energy at 0 K (Hartree): -470.002236
Internal energy at 298.15 K (Hartree): -469.994147
Enthalpy at 298.15 K (Hartree): -469.993202
Free energy at 298.15 K (Hartree): -470.036344
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1401.253952378
Atomization energy at 298.15 K (kcal/mol): -1408.620280529
Atomization enthalpy at 298.15 K (kcal/mol): -1416.323581013
Atomization free energy at 298.15 K (kcal/mol): -1305.649191174