Molecule SMILES: CCn1cc([nH]c1=O)C
Rotational constants A, B, C (GHz): 2.77435, 1.24102, 0.91902
Dipole moment mu (Debye): 3.7354
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1314.0587
Zero-point vibrational energy (Hartree): 0.159516
Internal energy at 0 K (Hartree): -419.281615
Internal energy at 298.15 K (Hartree): -419.272187
Enthalpy at 298.15 K (Hartree): -419.271243
Free energy at 298.15 K (Hartree): -419.316371
Heat capacity at 298.15 K (cal/mol K): 34.224
Atomization energy at 0 K (kcal/mol): -1861.161573568
Atomization energy at 298.15 K (kcal/mol): -1872.131685906
Atomization enthalpy at 298.15 K (kcal/mol): -1882.800593924
Atomization free energy at 298.15 K (kcal/mol): -1733.100164357