Molecule SMILES: Cc1c(c(co1)OC)N
Rotational constants A, B, C (GHz): 3.20206, 1.22934, 0.89986
Dipole moment mu (Debye): 1.6063
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1289.3473
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -439.099472
Internal energy at 298.15 K (Hartree): -439.089764
Enthalpy at 298.15 K (Hartree): -439.08882
Free energy at 298.15 K (Hartree): -439.134192
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1759.1361402761
Atomization energy at 298.15 K (kcal/mol): -1769.04199735
Atomization enthalpy at 298.15 K (kcal/mol): -1779.117909363
Atomization free energy at 298.15 K (kcal/mol): -1637.789704874