Molecule SMILES: CCc1c(cn(n1)C)O
Rotational constants A, B, C (GHz): 2.72814, 1.23402, 0.91354
Dipole moment mu (Debye): 0.5247
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1320.6097
Zero-point vibrational energy (Hartree): 0.1589
Internal energy at 0 K (Hartree): -419.230674
Internal energy at 298.15 K (Hartree): -419.220923
Enthalpy at 298.15 K (Hartree): -419.219979
Free energy at 298.15 K (Hartree): -419.266049
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1829.195637599
Atomization energy at 298.15 K (kcal/mol): -1839.9630645301
Atomization enthalpy at 298.15 K (kcal/mol): -1850.631972548
Atomization free energy at 298.15 K (kcal/mol): -1701.5226564591