Molecule SMILES: CCc1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 1.97433, 1.55124, 0.92648
Dipole moment mu (Debye): 4.5988
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1261.1644
Zero-point vibrational energy (Hartree): 0.148504
Internal energy at 0 K (Hartree): -402.008471
Internal energy at 298.15 K (Hartree): -401.999768
Enthalpy at 298.15 K (Hartree): -401.998824
Free energy at 298.15 K (Hartree): -402.04217
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1838.70804653
Atomization energy at 298.15 K (kcal/mol): -1849.2451776581
Atomization enthalpy at 298.15 K (kcal/mol): -1859.321089671
Atomization free energy at 298.15 K (kcal/mol): -1716.976948111