Molecule SMILES: c1cc2n(c1N)CCO2
Rotational constants A, B, C (GHz): 3.12199, 1.64314, 1.10177
Dipole moment mu (Debye): 2.3993
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1062.1356
Zero-point vibrational energy (Hartree): 0.138957
Internal energy at 0 K (Hartree): -418.028173
Internal energy at 298.15 K (Hartree): -418.020358
Enthalpy at 298.15 K (Hartree): -418.019414
Free energy at 298.15 K (Hartree): -418.06068
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1702.467057504
Atomization energy at 298.15 K (kcal/mol): -1712.672236371
Atomization enthalpy at 298.15 K (kcal/mol): -1722.155152379
Atomization free energy at 298.15 K (kcal/mol): -1586.365342324