Molecule SMILES: c1cnc-2ncocc12
Rotational constants A, B, C (GHz): 4.07591, 1.7294, 1.21421
Dipole moment mu (Debye): 4.2522
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 918.9598
Zero-point vibrational energy (Hartree): 0.093187
Internal energy at 0 K (Hartree): -415.652677
Internal energy at 298.15 K (Hartree): -415.64688
Enthalpy at 298.15 K (Hartree): -415.645935
Free energy at 298.15 K (Hartree): -415.682776
Heat capacity at 298.15 K (cal/mol K): 23.142
Atomization energy at 0 K (kcal/mol): -1467.525177868
Atomization energy at 298.15 K (kcal/mol): -1475.442458921
Atomization enthalpy at 298.15 K (kcal/mol): -1482.5527634
Atomization free energy at 298.15 K (kcal/mol): -1376.65434456