Molecule SMILES: OC1COC2C3NC3C12
Rotational constants A, B, C (GHz): 2.45093, 2.04274, 1.48337
Dipole moment mu (Debye): 2.9616
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 923.5821
Zero-point vibrational energy (Hartree): 0.150473
Internal energy at 0 K (Hartree): -439.029718
Internal energy at 298.15 K (Hartree): -439.022731
Enthalpy at 298.15 K (Hartree): -439.021787
Free energy at 298.15 K (Hartree): -439.06104
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1715.3648774901
Atomization energy at 298.15 K (kcal/mol): -1726.978186553
Atomization enthalpy at 298.15 K (kcal/mol): -1737.054098566
Atomization free energy at 298.15 K (kcal/mol): -1591.886166506