Molecule SMILES: c1c2c(c([nH]1)N)COC2
Rotational constants A, B, C (GHz): 3.20079, 1.48472, 1.03305
Dipole moment mu (Debye): 2.5055
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1111.6778
Zero-point vibrational energy (Hartree): 0.138666
Internal energy at 0 K (Hartree): -418.026981
Internal energy at 298.15 K (Hartree): -418.018774
Enthalpy at 298.15 K (Hartree): -418.01783
Free energy at 298.15 K (Hartree): -418.061283
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1701.719066776
Atomization energy at 298.15 K (kcal/mol): -1711.678262115
Atomization enthalpy at 298.15 K (kcal/mol): -1721.161178123
Atomization free energy at 298.15 K (kcal/mol): -1586.743730251