Molecule SMILES: CCn1ccc(c1)C=O
Rotational constants A, B, C (GHz): 5.03041, 0.85503, 0.78197
Dipole moment mu (Debye): 6.0329
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1470.8942
Zero-point vibrational energy (Hartree): 0.148081
Internal energy at 0 K (Hartree): -402.005821
Internal energy at 298.15 K (Hartree): -401.997088
Enthalpy at 298.15 K (Hartree): -401.996144
Free energy at 298.15 K (Hartree): -402.040337
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1837.0451476801
Atomization energy at 298.15 K (kcal/mol): -1847.5634535381
Atomization enthalpy at 298.15 K (kcal/mol): -1857.639365551
Atomization free energy at 298.15 K (kcal/mol): -1715.8267241141