Molecule SMILES: c1ccncocnc1
Rotational constants A, B, C (GHz): 2.21771, 2.10225, 1.24804
Dipole moment mu (Debye): 0.5024
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 977.7725
Zero-point vibrational energy (Hartree): 0.113638
Internal energy at 0 K (Hartree): -416.803116
Internal energy at 298.15 K (Hartree): -416.795677
Enthalpy at 298.15 K (Hartree): -416.794733
Free energy at 298.15 K (Hartree): -416.835209
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1561.584384405
Atomization energy at 298.15 K (kcal/mol): -1570.2484011681
Atomization enthalpy at 298.15 K (kcal/mol): -1578.545325166
Atomization free energy at 298.15 K (kcal/mol): -1458.593842271