Molecule SMILES: O=C1C2CN2C11COC1
Rotational constants A, B, C (GHz): 2.78858, 1.61563, 1.256
Dipole moment mu (Debye): 2.8359
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1001.382
Zero-point vibrational energy (Hartree): 0.124198
Internal energy at 0 K (Hartree): -437.824591
Internal energy at 298.15 K (Hartree): -437.81711
Enthalpy at 298.15 K (Hartree): -437.816166
Free energy at 298.15 K (Hartree): -437.856937
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1586.988458761
Atomization energy at 298.15 K (kcal/mol): -1596.5146728901
Atomization enthalpy at 298.15 K (kcal/mol): -1605.404592893
Atomization free energy at 298.15 K (kcal/mol): -1477.5232787651