Molecule SMILES: CCn1cc(oc1=O)C
Rotational constants A, B, C (GHz): 2.85805, 1.24758, 0.93194
Dipole moment mu (Debye): 4.6484
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1287.8769
Zero-point vibrational energy (Hartree): 0.147148
Internal energy at 0 K (Hartree): -439.155401
Internal energy at 298.15 K (Hartree): -439.146316
Enthalpy at 298.15 K (Hartree): -439.145372
Free energy at 298.15 K (Hartree): -439.189957
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1794.232091137
Atomization energy at 298.15 K (kcal/mol): -1804.5288863181
Atomization enthalpy at 298.15 K (kcal/mol): -1814.604798331
Atomization free energy at 298.15 K (kcal/mol): -1672.782744259