Molecule SMILES: c1c[nH]c2c1oc(c2)N
Rotational constants A, B, C (GHz): 5.2236, 1.28802, 1.03457
Dipole moment mu (Debye): 2.3598
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.1593
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1085.7431
Zero-point vibrational energy (Hartree): 0.115618
Internal energy at 0 K (Hartree): -416.842757
Internal energy at 298.15 K (Hartree): -416.835451
Enthalpy at 298.15 K (Hartree): -416.834507
Free energy at 298.15 K (Hartree): -416.874158
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1586.459468674
Atomization energy at 298.15 K (kcal/mol): -1595.206944134
Atomization enthalpy at 298.15 K (kcal/mol): -1603.503868132
Atomization free energy at 298.15 K (kcal/mol): -1483.034690312