Molecule SMILES: CCc1cc(n(c1)C)O
Rotational constants A, B, C (GHz): 3.42053, 1.01628, 0.8344
Dipole moment mu (Debye): 1.142
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1435.3739
Zero-point vibrational energy (Hartree): 0.170153
Internal energy at 0 K (Hartree): -403.187819
Internal energy at 298.15 K (Hartree): -403.177786
Enthalpy at 298.15 K (Hartree): -403.176842
Free energy at 298.15 K (Hartree): -403.223379
Heat capacity at 298.15 K (cal/mol K): 36.025
Atomization energy at 0 K (kcal/mol): -1950.907910748
Atomization energy at 298.15 K (kcal/mol): -1962.3875603941
Atomization enthalpy at 298.15 K (kcal/mol): -1973.649464417
Atomization free energy at 298.15 K (kcal/mol): -1816.9736448061