Molecule SMILES: CCn1cc(c(n1)O)C
Rotational constants A, B, C (GHz): 3.21002, 1.10219, 0.88096
Dipole moment mu (Debye): 2.0356
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1365.1837
Zero-point vibrational energy (Hartree): 0.159336
Internal energy at 0 K (Hartree): -419.243564
Internal energy at 298.15 K (Hartree): -419.23406
Enthalpy at 298.15 K (Hartree): -419.233116
Free energy at 298.15 K (Hartree): -419.278755
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1837.284228609
Atomization energy at 298.15 K (kcal/mol): -1848.2066502631
Atomization enthalpy at 298.15 K (kcal/mol): -1858.875558281
Atomization free energy at 298.15 K (kcal/mol): -1709.495785813