Molecule SMILES: CCc1c([nH]c(=O)o1)C
Rotational constants A, B, C (GHz): 2.26355, 1.39862, 0.916
Dipole moment mu (Debye): 5.0598
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1286.3309
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -439.161689
Internal energy at 298.15 K (Hartree): -439.152444
Enthalpy at 298.15 K (Hartree): -439.1515
Free energy at 298.15 K (Hartree): -439.19599
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1798.1778677291
Atomization energy at 298.15 K (kcal/mol): -1808.3742614701
Atomization enthalpy at 298.15 K (kcal/mol): -1818.450173483
Atomization free energy at 298.15 K (kcal/mol): -1676.568506056