Molecule SMILES: CCc1c(n[nH]n1)C=O
Rotational constants A, B, C (GHz): 2.14484, 1.51051, 0.94805
Dipole moment mu (Debye): 3.3928
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1211.254
Zero-point vibrational energy (Hartree): 0.125347
Internal energy at 0 K (Hartree): -434.087049
Internal energy at 298.15 K (Hartree): -434.078659
Enthalpy at 298.15 K (Hartree): -434.077715
Free energy at 298.15 K (Hartree): -434.121046
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1590.808106044
Atomization energy at 298.15 K (kcal/mol): -1599.763286983
Atomization enthalpy at 298.15 K (kcal/mol): -1608.653206986
Atomization free energy at 298.15 K (kcal/mol): -1482.018753241