Molecule SMILES: Cc1cc(=O)nnn1C
Rotational constants A, B, C (GHz): 3.11563, 1.43126, 0.99295
Dipole moment mu (Debye): 7.7768
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1146.5447
Zero-point vibrational energy (Hartree): 0.123813
Internal energy at 0 K (Hartree): -434.066887
Internal energy at 298.15 K (Hartree): -434.058546
Enthalpy at 298.15 K (Hartree): -434.057602
Free energy at 298.15 K (Hartree): -434.10001
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1578.156269586
Atomization energy at 298.15 K (kcal/mol): -1587.142198466
Atomization enthalpy at 298.15 K (kcal/mol): -1596.032118469
Atomization free energy at 298.15 K (kcal/mol): -1468.818473917