Molecule SMILES: CCc1ccn(c1)C=O
Rotational constants A, B, C (GHz): 5.41693, 0.84342, 0.77226
Dipole moment mu (Debye): 2.6954
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1484.6107
Zero-point vibrational energy (Hartree): 0.148188
Internal energy at 0 K (Hartree): -402.01422
Internal energy at 298.15 K (Hartree): -402.005605
Enthalpy at 298.15 K (Hartree): -402.004661
Free energy at 298.15 K (Hartree): -402.048104
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1842.3155957711
Atomization energy at 298.15 K (kcal/mol): -1852.9079476911
Atomization enthalpy at 298.15 K (kcal/mol): -1862.983859704
Atomization free energy at 298.15 K (kcal/mol): -1720.7005865171