Molecule SMILES: c1cncnccoc1
Rotational constants A, B, C (GHz): 2.29663, 2.08446, 1.28173
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 960.6289
Zero-point vibrational energy (Hartree): 0.113821
Internal energy at 0 K (Hartree): -416.788897
Internal energy at 298.15 K (Hartree): -416.781547
Enthalpy at 298.15 K (Hartree): -416.780603
Free energy at 298.15 K (Hartree): -416.820721
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1552.6618339341
Atomization energy at 298.15 K (kcal/mol): -1561.3816989981
Atomization enthalpy at 298.15 K (kcal/mol): -1569.678622996
Atomization free energy at 298.15 K (kcal/mol): -1449.502491879