Molecule SMILES: Cc1c(nnn1C)C=O
Rotational constants A, B, C (GHz): 3.35077, 1.2501, 0.92097
Dipole moment mu (Debye): 7.5788
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1218.8483
Zero-point vibrational energy (Hartree): 0.123437
Internal energy at 0 K (Hartree): -434.084542
Internal energy at 298.15 K (Hartree): -434.075664
Enthalpy at 298.15 K (Hartree): -434.07472
Free energy at 298.15 K (Hartree): -434.118601
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1589.234940981
Atomization energy at 298.15 K (kcal/mol): -1597.883897528
Atomization enthalpy at 298.15 K (kcal/mol): -1606.773817531
Atomization free energy at 298.15 K (kcal/mol): -1480.484493736