Molecule SMILES: c1c2c([nH]c1N)COC2
Rotational constants A, B, C (GHz): 4.81297, 1.16161, 0.9508
Dipole moment mu (Debye): 2.9443
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1195.7588
Zero-point vibrational energy (Hartree): 0.138705
Internal energy at 0 K (Hartree): -418.025291
Internal energy at 298.15 K (Hartree): -418.017206
Enthalpy at 298.15 K (Hartree): -418.016262
Free energy at 298.15 K (Hartree): -418.058272
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1700.658576566
Atomization energy at 298.15 K (kcal/mol): -1710.694328003
Atomization enthalpy at 298.15 K (kcal/mol): -1720.177244011
Atomization free energy at 298.15 K (kcal/mol): -1584.854300652