Molecule SMILES: CCOc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.28676, 1.16316, 1.0159
Dipole moment mu (Debye): 3.3964
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1135.2702
Zero-point vibrational energy (Hartree): 0.131745
Internal energy at 0 K (Hartree): -379.932789
Internal energy at 298.15 K (Hartree): -379.925053
Enthalpy at 298.15 K (Hartree): -379.924109
Free energy at 298.15 K (Hartree): -379.965564
Heat capacity at 298.15 K (cal/mol K): 27.721
Atomization energy at 0 K (kcal/mol): -1546.4607899961
Atomization energy at 298.15 K (kcal/mol): -1555.826361821
Atomization enthalpy at 298.15 K (kcal/mol): -1564.716909333
Atomization free energy at 298.15 K (kcal/mol): -1439.654365633