Molecule SMILES: c1c(c2c([nH]1)CCN2)O
Rotational constants A, B, C (GHz): 3.03206, 1.56854, 1.0559
Dipole moment mu (Debye): 2.4162
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1093.9144
Zero-point vibrational energy (Hartree): 0.139279
Internal energy at 0 K (Hartree): -418.021303
Internal energy at 298.15 K (Hartree): -418.013549
Enthalpy at 298.15 K (Hartree): -418.012605
Free energy at 298.15 K (Hartree): -418.053242
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1698.156070674
Atomization energy at 298.15 K (kcal/mol): -1708.39952759
Atomization enthalpy at 298.15 K (kcal/mol): -1717.882443598
Atomization free energy at 298.15 K (kcal/mol): -1581.697930382