Molecule SMILES: C1c2c(non2)CO1
Rotational constants A, B, C (GHz): 5.06099, 2.07997, 1.50393
Dipole moment mu (Debye): 2.6132
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 754.2624
Zero-point vibrational energy (Hartree): 0.08538
Internal energy at 0 K (Hartree): -414.599648
Internal energy at 298.15 K (Hartree): -414.593813
Enthalpy at 298.15 K (Hartree): -414.592869
Free energy at 298.15 K (Hartree): -414.630142
Heat capacity at 298.15 K (cal/mol K): 21.169
Atomization energy at 0 K (kcal/mol): -1201.421201292
Atomization energy at 298.15 K (kcal/mol): -1208.424829241
Atomization enthalpy at 298.15 K (kcal/mol): -1214.943392733
Atomization free energy at 298.15 K (kcal/mol): -1119.669328772