Molecule SMILES: CCn1c(c[nH]c1=O)C
Rotational constants A, B, C (GHz): 1.94552, 1.8776, 1.03883
Dipole moment mu (Debye): 3.706
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.1838
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1175.8162
Zero-point vibrational energy (Hartree): 0.159639
Internal energy at 0 K (Hartree): -419.280511
Internal energy at 298.15 K (Hartree): -419.271142
Enthalpy at 298.15 K (Hartree): -419.270198
Free energy at 298.15 K (Hartree): -419.314995
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1860.468803632
Atomization energy at 298.15 K (kcal/mol): -1871.475939001
Atomization enthalpy at 298.15 K (kcal/mol): -1882.144847019
Atomization free energy at 298.15 K (kcal/mol): -1732.236711973