Molecule SMILES: CCCc1ccoc1
Rotational constants A, B, C (GHz): 6.52975, 1.01072, 0.93105
Dipole moment mu (Debye): 0.8359
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1270.0968
Zero-point vibrational energy (Hartree): 0.154544
Internal energy at 0 K (Hartree): -347.840014
Internal energy at 298.15 K (Hartree): -347.832062
Enthalpy at 298.15 K (Hartree): -347.831118
Free energy at 298.15 K (Hartree): -347.873096
Heat capacity at 298.15 K (cal/mol K): 29.069
Atomization energy at 0 K (kcal/mol): -1785.451985209
Atomization energy at 298.15 K (kcal/mol): -1796.4603755961
Atomization enthalpy at 298.15 K (kcal/mol): -1806.536915118
Atomization free energy at 298.15 K (kcal/mol): -1666.083458175