Molecule SMILES: c1c2c(c([nH]1)O)CCN2
Rotational constants A, B, C (GHz): 3.20693, 1.50912, 1.04705
Dipole moment mu (Debye): 1.2799
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.1625
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1098.1349
Zero-point vibrational energy (Hartree): 0.138863
Internal energy at 0 K (Hartree): -418.029322
Internal energy at 298.15 K (Hartree): -418.021362
Enthalpy at 298.15 K (Hartree): -418.020418
Free energy at 298.15 K (Hartree): -418.061464
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1703.188065345
Atomization energy at 298.15 K (kcal/mol): -1713.3022554071
Atomization enthalpy at 298.15 K (kcal/mol): -1722.785171415
Atomization free energy at 298.15 K (kcal/mol): -1586.8573093801