Molecule SMILES: Cc1c(c(n[nH]1)C)OC
Rotational constants A, B, C (GHz): 1.95368, 1.8033, 0.99786
Dipole moment mu (Debye): 2.2155
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1216.1833
Zero-point vibrational energy (Hartree): 0.158412
Internal energy at 0 K (Hartree): -419.227791
Internal energy at 298.15 K (Hartree): -419.217831
Enthalpy at 298.15 K (Hartree): -419.216887
Free energy at 298.15 K (Hartree): -419.263119
Heat capacity at 298.15 K (cal/mol K): 34.789
Atomization energy at 0 K (kcal/mol): -1827.3865291521
Atomization energy at 298.15 K (kcal/mol): -1838.022806702
Atomization enthalpy at 298.15 K (kcal/mol): -1848.69171472
Atomization free energy at 298.15 K (kcal/mol): -1699.684055089