Molecule SMILES: CCn1cc(cc1C)O
Rotational constants A, B, C (GHz): 2.6405, 1.22547, 0.90322
Dipole moment mu (Debye): 2.0066
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1332.696
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -403.187829
Internal energy at 298.15 K (Hartree): -403.178004
Enthalpy at 298.15 K (Hartree): -403.17706
Free energy at 298.15 K (Hartree): -403.222706
Heat capacity at 298.15 K (cal/mol K): 36.038
Atomization energy at 0 K (kcal/mol): -1950.914185838
Atomization energy at 298.15 K (kcal/mol): -1962.524357356
Atomization enthalpy at 298.15 K (kcal/mol): -1973.786261379
Atomization free energy at 298.15 K (kcal/mol): -1816.551331249