Molecule SMILES: CCc1c(cn[nH]1)OC
Rotational constants A, B, C (GHz): 2.19202, 1.41631, 0.92261
Dipole moment mu (Debye): 1.5674
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1303.7191
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -419.220355
Internal energy at 298.15 K (Hartree): -419.210978
Enthalpy at 298.15 K (Hartree): -419.210034
Free energy at 298.15 K (Hartree): -419.256084
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1822.7203722281
Atomization energy at 298.15 K (kcal/mol): -1833.722487525
Atomization enthalpy at 298.15 K (kcal/mol): -1844.3913955431
Atomization free energy at 298.15 K (kcal/mol): -1695.269529274