Molecule SMILES: CCn1ccn(c1=O)C
Rotational constants A, B, C (GHz): 3.17507, 1.26874, 0.9844
Dipole moment mu (Debye): 3.2448
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1247.0621
Zero-point vibrational energy (Hartree): 0.159665
Internal energy at 0 K (Hartree): -419.272228
Internal energy at 298.15 K (Hartree): -419.262872
Enthalpy at 298.15 K (Hartree): -419.261928
Free energy at 298.15 K (Hartree): -419.307164
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1855.271146585
Atomization energy at 298.15 K (kcal/mol): -1866.2864395711
Atomization enthalpy at 298.15 K (kcal/mol): -1876.955347589
Atomization free energy at 298.15 K (kcal/mol): -1727.322688994