Molecule SMILES: CCn1cc(c(n1)C)O
Rotational constants A, B, C (GHz): 3.15204, 1.1028, 0.88382
Dipole moment mu (Debye): 0.5082
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1361.7541
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -419.23464
Internal energy at 298.15 K (Hartree): -419.224933
Enthalpy at 298.15 K (Hartree): -419.223988
Free energy at 298.15 K (Hartree): -419.269829
Heat capacity at 298.15 K (cal/mol K): 34.674
Atomization energy at 0 K (kcal/mol): -1831.6843382931
Atomization energy at 298.15 K (kcal/mol): -1842.4793756201
Atomization enthalpy at 298.15 K (kcal/mol): -1853.147656129
Atomization free energy at 298.15 K (kcal/mol): -1703.894640479