Molecule SMILES: CCc1c(=O)cc[nH]n1
Rotational constants A, B, C (GHz): 2.60685, 1.51511, 0.96947
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1187.0112
Zero-point vibrational energy (Hartree): 0.137415
Internal energy at 0 K (Hartree): -418.047425
Internal energy at 298.15 K (Hartree): -418.039209
Enthalpy at 298.15 K (Hartree): -418.038265
Free energy at 298.15 K (Hartree): -418.080727
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1714.547860772
Atomization energy at 298.15 K (kcal/mol): -1724.5014085301
Atomization enthalpy at 298.15 K (kcal/mol): -1733.984324538
Atomization free energy at 298.15 K (kcal/mol): -1598.9450152471