Molecule SMILES: CCn1ccc(c1O)C
Rotational constants A, B, C (GHz): 2.94526, 1.26944, 0.96616
Dipole moment mu (Debye): 1.017
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1282.2911
Zero-point vibrational energy (Hartree): 0.169964
Internal energy at 0 K (Hartree): -403.190332
Internal energy at 298.15 K (Hartree): -403.180293
Enthalpy at 298.15 K (Hartree): -403.179349
Free energy at 298.15 K (Hartree): -403.225879
Heat capacity at 298.15 K (cal/mol K): 36.052
Atomization energy at 0 K (kcal/mol): -1952.4848408651
Atomization energy at 298.15 K (kcal/mol): -1963.9607254571
Atomization enthalpy at 298.15 K (kcal/mol): -1975.22262948
Atomization free energy at 298.15 K (kcal/mol): -1818.5424173061