Molecule SMILES: CCn1c(cc(n1)C)O
Rotational constants A, B, C (GHz): 2.57381, 1.31542, 0.93546
Dipole moment mu (Debye): 2.4356
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1296.0606
Zero-point vibrational energy (Hartree): 0.159001
Internal energy at 0 K (Hartree): -419.241141
Internal energy at 298.15 K (Hartree): -419.231568
Enthalpy at 298.15 K (Hartree): -419.230624
Free energy at 298.15 K (Hartree): -419.276079
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1835.763774302
Atomization energy at 298.15 K (kcal/mol): -1846.642897835
Atomization enthalpy at 298.15 K (kcal/mol): -1857.311805853
Atomization free energy at 298.15 K (kcal/mol): -1707.816571729