Molecule SMILES: CCc1c([nH]nn1)C=O
Rotational constants A, B, C (GHz): 2.47596, 1.33877, 0.92288
Dipole moment mu (Debye): 2.07
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1239.065
Zero-point vibrational energy (Hartree): 0.124949
Internal energy at 0 K (Hartree): -434.088029
Internal energy at 298.15 K (Hartree): -434.079626
Enthalpy at 298.15 K (Hartree): -434.078682
Free energy at 298.15 K (Hartree): -434.12218
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1591.423064864
Atomization energy at 298.15 K (kcal/mol): -1600.370088186
Atomization enthalpy at 298.15 K (kcal/mol): -1609.2600081891
Atomization free energy at 298.15 K (kcal/mol): -1482.7303484471