Molecule SMILES: Cc1c(ccn1C)C=O
Rotational constants A, B, C (GHz): 3.26726, 1.22367, 0.90028
Dipole moment mu (Debye): 6.0399
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1268.0833
Zero-point vibrational energy (Hartree): 0.147283
Internal energy at 0 K (Hartree): -402.009012
Internal energy at 298.15 K (Hartree): -401.99987
Enthalpy at 298.15 K (Hartree): -401.998926
Free energy at 298.15 K (Hartree): -402.043207
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -1839.047528899
Atomization energy at 298.15 K (kcal/mol): -1849.309183576
Atomization enthalpy at 298.15 K (kcal/mol): -1859.385095589
Atomization free energy at 298.15 K (kcal/mol): -1717.627674944