Molecule SMILES: CCCc1ccc(o1)C
Rotational constants A, B, C (GHz): 3.9054, 0.83739, 0.72529
Dipole moment mu (Debye): 0.1371
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1644.8683
Zero-point vibrational energy (Hartree): 0.181949
Internal energy at 0 K (Hartree): -387.14286
Internal energy at 298.15 K (Hartree): -387.133202
Enthalpy at 298.15 K (Hartree): -387.132258
Free energy at 298.15 K (Hartree): -387.178158
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -2071.299904961
Atomization energy at 298.15 K (kcal/mol): -2083.9040507351
Atomization enthalpy at 298.15 K (kcal/mol): -2095.758950763
Atomization free energy at 298.15 K (kcal/mol): -1930.8238576941