Molecule SMILES: CCc1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 2.03535, 1.5487, 0.93912
Dipole moment mu (Debye): 5.4838
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1234.3177
Zero-point vibrational energy (Hartree): 0.136904
Internal energy at 0 K (Hartree): -418.043343
Internal energy at 298.15 K (Hartree): -418.034811
Enthalpy at 298.15 K (Hartree): -418.033867
Free energy at 298.15 K (Hartree): -418.077107
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1711.986369034
Atomization energy at 298.15 K (kcal/mol): -1721.741623948
Atomization enthalpy at 298.15 K (kcal/mol): -1731.224539956
Atomization free energy at 298.15 K (kcal/mol): -1596.6734326671