Molecule SMILES: COC1CN2C(CO)C12
Rotational constants A, B, C (GHz): 2.61385, 1.18023, 0.99441
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1277.5339
Zero-point vibrational energy (Hartree): 0.170321
Internal energy at 0 K (Hartree): -440.211442
Internal energy at 298.15 K (Hartree): -440.202178
Enthalpy at 298.15 K (Hartree): -440.201234
Free energy at 298.15 K (Hartree): -440.245961
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1829.055703092
Atomization energy at 298.15 K (kcal/mol): -1841.0172796501
Atomization enthalpy at 298.15 K (kcal/mol): -1852.279183673
Atomization free energy at 298.15 K (kcal/mol): -1694.212176609