Molecule SMILES: CCc1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 4.56024, 0.99374, 0.87348
Dipole moment mu (Debye): 6.0827
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1328.2353
Zero-point vibrational energy (Hartree): 0.137873
Internal energy at 0 K (Hartree): -418.080256
Internal energy at 298.15 K (Hartree): -418.072117
Enthalpy at 298.15 K (Hartree): -418.071173
Free energy at 298.15 K (Hartree): -418.113644
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1735.1496087511
Atomization energy at 298.15 K (kcal/mol): -1745.151474702
Atomization enthalpy at 298.15 K (kcal/mol): -1754.63439071
Atomization free energy at 298.15 K (kcal/mol): -1619.6007290001