Molecule SMILES: Cc1c(onc1OC)N
Rotational constants A, B, C (GHz): 3.15189, 1.273, 0.91808
Dipole moment mu (Debye): 2.5
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1247.72
Zero-point vibrational energy (Hartree): 0.135114
Internal energy at 0 K (Hartree): -455.142051
Internal energy at 298.15 K (Hartree): -455.132608
Enthalpy at 298.15 K (Hartree): -455.131663
Free energy at 298.15 K (Hartree): -455.176626
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1637.250674643
Atomization energy at 298.15 K (kcal/mol): -1646.433641349
Atomization enthalpy at 298.15 K (kcal/mol): -1655.915929848
Atomization free energy at 298.15 K (kcal/mol): -1522.190624403