Molecule SMILES: CCc1ncc(o1)C
Rotational constants A, B, C (GHz): 4.53463, 1.40962, 1.15401
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1073.6756
Zero-point vibrational energy (Hartree): 0.142397
Internal energy at 0 K (Hartree): -363.917048
Internal energy at 298.15 K (Hartree): -363.908929
Enthalpy at 298.15 K (Hartree): -363.907985
Free energy at 298.15 K (Hartree): -363.95018
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1685.187342171
Atomization energy at 298.15 K (kcal/mol): -1695.201758302
Atomization enthalpy at 298.15 K (kcal/mol): -1704.685301819
Atomization free energy at 298.15 K (kcal/mol): -1572.227564554