Molecule SMILES: c1cnccncoc1
Rotational constants A, B, C (GHz): 2.2946, 2.02557, 1.24435
Dipole moment mu (Debye): 2.3809
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 979.3431
Zero-point vibrational energy (Hartree): 0.113489
Internal energy at 0 K (Hartree): -416.788654
Internal energy at 298.15 K (Hartree): -416.78118
Enthalpy at 298.15 K (Hartree): -416.780236
Free energy at 298.15 K (Hartree): -416.820843
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1552.509349247
Atomization energy at 298.15 K (kcal/mol): -1561.1514031951
Atomization enthalpy at 298.15 K (kcal/mol): -1569.448327193
Atomization free energy at 298.15 K (kcal/mol): -1449.579047977