Molecule SMILES: CCc1cc(=O)nc[nH]1
Rotational constants A, B, C (GHz): 3.42843, 1.13625, 0.91013
Dipole moment mu (Debye): 7.9187
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1276.1375
Zero-point vibrational energy (Hartree): 0.13772
Internal energy at 0 K (Hartree): -418.074912
Internal energy at 298.15 K (Hartree): -418.066644
Enthalpy at 298.15 K (Hartree): -418.0657
Free energy at 298.15 K (Hartree): -418.10842
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1731.7962006551
Atomization energy at 298.15 K (kcal/mol): -1741.7171179451
Atomization enthalpy at 298.15 K (kcal/mol): -1751.200033953
Atomization free energy at 298.15 K (kcal/mol): -1616.3226219841