Molecule SMILES: c1cnc-2nccoc12
Rotational constants A, B, C (GHz): 3.92039, 1.81055, 1.23855
Dipole moment mu (Debye): 3.9094
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 908.0256
Zero-point vibrational energy (Hartree): 0.092863
Internal energy at 0 K (Hartree): -415.63812
Internal energy at 298.15 K (Hartree): -415.632347
Enthalpy at 298.15 K (Hartree): -415.631402
Free energy at 298.15 K (Hartree): -415.668144
Heat capacity at 298.15 K (cal/mol K): 23.221
Atomization energy at 0 K (kcal/mol): -1458.390529355
Atomization energy at 298.15 K (kcal/mol): -1466.322870624
Atomization enthalpy at 298.15 K (kcal/mol): -1473.433175103
Atomization free energy at 298.15 K (kcal/mol): -1367.472632872