Molecule SMILES: CCn1c(c(cn1)C)O
Rotational constants A, B, C (GHz): 3.03626, 1.25834, 0.96917
Dipole moment mu (Debye): 2.6517
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1267.1217
Zero-point vibrational energy (Hartree): 0.158949
Internal energy at 0 K (Hartree): -419.237394
Internal energy at 298.15 K (Hartree): -419.227609
Enthalpy at 298.15 K (Hartree): -419.226665
Free energy at 298.15 K (Hartree): -419.273213
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -1833.412498079
Atomization energy at 298.15 K (kcal/mol): -1844.158589704
Atomization enthalpy at 298.15 K (kcal/mol): -1854.827497722
Atomization free energy at 298.15 K (kcal/mol): -1706.018130935