Molecule SMILES: c1c[nH]c2c1occ2N
Rotational constants A, B, C (GHz): 3.30332, 1.66324, 1.10878
Dipole moment mu (Debye): 2.9332
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1022.1395
Zero-point vibrational energy (Hartree): 0.115998
Internal energy at 0 K (Hartree): -416.834581
Internal energy at 298.15 K (Hartree): -416.827397
Enthalpy at 298.15 K (Hartree): -416.826453
Free energy at 298.15 K (Hartree): -416.865822
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1581.3289550901
Atomization energy at 298.15 K (kcal/mol): -1590.152986648
Atomization enthalpy at 298.15 K (kcal/mol): -1598.449910646
Atomization free energy at 298.15 K (kcal/mol): -1477.803775288