Molecule SMILES: c1c2c(c(o1)N)COC2
Rotational constants A, B, C (GHz): 3.33482, 1.48471, 1.04364
Dipole moment mu (Debye): 1.9184
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1086.7109
Zero-point vibrational energy (Hartree): 0.126392
Internal energy at 0 K (Hartree): -437.896808
Internal energy at 298.15 K (Hartree): -437.889131
Enthalpy at 298.15 K (Hartree): -437.888187
Free energy at 298.15 K (Hartree): -437.929157
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1632.3052762141
Atomization energy at 298.15 K (kcal/mol): -1641.708498579
Atomization enthalpy at 298.15 K (kcal/mol): -1650.598418582
Atomization free energy at 298.15 K (kcal/mol): -1522.841978745