Molecule SMILES: Cc1c(c(c[nH]1)N)OC
Rotational constants A, B, C (GHz): 2.01546, 1.77219, 1.00296
Dipole moment mu (Debye): 1.5235
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1202.9404
Zero-point vibrational energy (Hartree): 0.158937
Internal energy at 0 K (Hartree): -419.226868
Internal energy at 298.15 K (Hartree): -419.216882
Enthalpy at 298.15 K (Hartree): -419.215938
Free energy at 298.15 K (Hartree): -419.261458
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -1826.8073383451
Atomization energy at 298.15 K (kcal/mol): -1837.427300661
Atomization enthalpy at 298.15 K (kcal/mol): -1848.096208679
Atomization free energy at 298.15 K (kcal/mol): -1698.64176264