Molecule SMILES: CCCn1cccc1O
Rotational constants A, B, C (GHz): 3.20479, 1.06269, 0.85531
Dipole moment mu (Debye): 1.273
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1399.631
Zero-point vibrational energy (Hartree): 0.171011
Internal energy at 0 K (Hartree): -403.186143
Internal energy at 298.15 K (Hartree): -403.176654
Enthalpy at 298.15 K (Hartree): -403.175709
Free energy at 298.15 K (Hartree): -403.221187
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1949.8562056641
Atomization energy at 298.15 K (kcal/mol): -1961.677220206
Atomization enthalpy at 298.15 K (kcal/mol): -1972.93849672
Atomization free energy at 298.15 K (kcal/mol): -1815.598145078