Molecule SMILES: CC(C)n1cncc1O
Rotational constants A, B, C (GHz): 2.53831, 1.36204, 1.09975
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1184.2989
Zero-point vibrational energy (Hartree): 0.159406
Internal energy at 0 K (Hartree): -419.246268
Internal energy at 298.15 K (Hartree): -419.236982
Enthalpy at 298.15 K (Hartree): -419.236038
Free energy at 298.15 K (Hartree): -419.281053
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1838.981012945
Atomization energy at 298.15 K (kcal/mol): -1850.040231561
Atomization enthalpy at 298.15 K (kcal/mol): -1860.709139579
Atomization free energy at 298.15 K (kcal/mol): -1710.937801495