Molecule SMILES: CCc1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 3.30807, 1.141, 0.9076
Dipole moment mu (Debye): 3.6898
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1281.7321
Zero-point vibrational energy (Hartree): 0.137869
Internal energy at 0 K (Hartree): -418.057986
Internal energy at 298.15 K (Hartree): -418.049883
Enthalpy at 298.15 K (Hartree): -418.048939
Free energy at 298.15 K (Hartree): -418.091209
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1721.1749833211
Atomization energy at 298.15 K (kcal/mol): -1731.1994395961
Atomization enthalpy at 298.15 K (kcal/mol): -1740.6823556041
Atomization free energy at 298.15 K (kcal/mol): -1605.5225645851