Molecule SMILES: CCOc1ncc(o1)N
Rotational constants A, B, C (GHz): 6.08798, 0.83583, 0.74472
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1515.0328
Zero-point vibrational energy (Hartree): 0.136143
Internal energy at 0 K (Hartree): -455.174742
Internal energy at 298.15 K (Hartree): -455.16582
Enthalpy at 298.15 K (Hartree): -455.164876
Free energy at 298.15 K (Hartree): -455.209002
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1657.764571362
Atomization energy at 298.15 K (kcal/mol): -1667.2744702571
Atomization enthalpy at 298.15 K (kcal/mol): -1676.757386265
Atomization free energy at 298.15 K (kcal/mol): -1542.506855787