Molecule SMILES: c1c(c(c2n1CC2)N)O
Rotational constants A, B, C (GHz): 3.20586, 1.45011, 1.02413
Dipole moment mu (Debye): 3.4015
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1129.7099
Zero-point vibrational energy (Hartree): 0.138182
Internal energy at 0 K (Hartree): -417.994832
Internal energy at 298.15 K (Hartree): -417.986807
Enthalpy at 298.15 K (Hartree): -417.985863
Free energy at 298.15 K (Hartree): -418.027253
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1681.545279935
Atomization energy at 298.15 K (kcal/mol): -1691.618681912
Atomization enthalpy at 298.15 K (kcal/mol): -1701.10159792
Atomization free energy at 298.15 K (kcal/mol): -1565.389598981