Molecule SMILES: Cc1c(non1)CO
Rotational constants A, B, C (GHz): 3.27483, 1.89509, 1.29156
Dipole moment mu (Debye): 2.6353
Isotropic polarizability alpha (Bohr^3): 59.04
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 904.5478
Zero-point vibrational energy (Hartree): 0.106698
Internal energy at 0 K (Hartree): -415.821851
Internal energy at 298.15 K (Hartree): -415.814233
Enthalpy at 298.15 K (Hartree): -415.813289
Free energy at 298.15 K (Hartree): -415.854227
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1340.512963705
Atomization energy at 298.15 K (kcal/mol): -1348.174848595
Atomization enthalpy at 298.15 K (kcal/mol): -1355.879404097
Atomization free energy at 298.15 K (kcal/mol): -1246.571101351