Molecule SMILES: CCn1cncc1CO
Rotational constants A, B, C (GHz): 1.88398, 1.70211, 1.02254
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1204.7767
Zero-point vibrational energy (Hartree): 0.160831
Internal energy at 0 K (Hartree): -419.243926
Internal energy at 298.15 K (Hartree): -419.234955
Enthalpy at 298.15 K (Hartree): -419.234011
Free energy at 298.15 K (Hartree): -419.278047
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1837.511386867
Atomization energy at 298.15 K (kcal/mol): -1848.768270818
Atomization enthalpy at 298.15 K (kcal/mol): -1859.437178836
Atomization free energy at 298.15 K (kcal/mol): -1709.051509441