Molecule SMILES: CCn1c(cc(n1)O)C
Rotational constants A, B, C (GHz): 2.47485, 1.33943, 0.93376
Dipole moment mu (Debye): 2.5532
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1282.7078
Zero-point vibrational energy (Hartree): 0.15948
Internal energy at 0 K (Hartree): -419.244968
Internal energy at 298.15 K (Hartree): -419.235642
Enthalpy at 298.15 K (Hartree): -419.234698
Free energy at 298.15 K (Hartree): -419.27958
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1838.165251245
Atomization energy at 298.15 K (kcal/mol): -1849.199369501
Atomization enthalpy at 298.15 K (kcal/mol): -1859.868277519
Atomization free energy at 298.15 K (kcal/mol): -1710.013480738