Molecule SMILES: CCn1cncc1C=O
Rotational constants A, B, C (GHz): 2.04532, 1.63689, 0.97525
Dipole moment mu (Debye): 5.2029
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1194.3077
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -418.060621
Internal energy at 298.15 K (Hartree): -418.052214
Enthalpy at 298.15 K (Hartree): -418.05127
Free energy at 298.15 K (Hartree): -418.094191
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1722.828469536
Atomization energy at 298.15 K (kcal/mol): -1732.662163075
Atomization enthalpy at 298.15 K (kcal/mol): -1742.145079083
Atomization free energy at 298.15 K (kcal/mol): -1607.393796423