Molecule SMILES: C1OC11C2C3CN2C13
Rotational constants A, B, C (GHz): 6.40982, 1.73162, 1.65411
Dipole moment mu (Debye): 3.2711
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 795.2316
Zero-point vibrational energy (Hartree): 0.119436
Internal energy at 0 K (Hartree): -362.524232
Internal energy at 298.15 K (Hartree): -362.518395
Enthalpy at 298.15 K (Hartree): -362.517451
Free energy at 298.15 K (Hartree): -362.553944
Heat capacity at 298.15 K (cal/mol K): 23.542
Atomization energy at 0 K (kcal/mol): -1439.034386741
Atomization energy at 298.15 K (kcal/mol): -1448.703672922
Atomization enthalpy at 298.15 K (kcal/mol): -1457.001224429
Atomization free energy at 298.15 K (kcal/mol): -1337.299490116