Molecule SMILES: Cc1c(cccn1)C=O
Rotational constants A, B, C (GHz): 2.57159, 1.57792, 0.98385
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1143.1828
Zero-point vibrational energy (Hartree): 0.125376
Internal energy at 0 K (Hartree): -400.827328
Internal energy at 298.15 K (Hartree): -400.81945
Enthalpy at 298.15 K (Hartree): -400.818505
Free energy at 298.15 K (Hartree): -400.859979
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1725.3818036571
Atomization energy at 298.15 K (kcal/mol): -1734.6595242221
Atomization enthalpy at 298.15 K (kcal/mol): -1743.548816716
Atomization free energy at 298.15 K (kcal/mol): -1616.364037578