Molecule SMILES: C1C2COC3CN2C13
Rotational constants A, B, C (GHz): 3.09396, 3.01248, 2.40977
Dipole moment mu (Debye): 0.3077
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 680.5649
Zero-point vibrational energy (Hartree): 0.146015
Internal energy at 0 K (Hartree): -363.806829
Internal energy at 298.15 K (Hartree): -363.801369
Enthalpy at 298.15 K (Hartree): -363.800425
Free energy at 298.15 K (Hartree): -363.835946
Heat capacity at 298.15 K (cal/mol K): 23.483
Atomization energy at 0 K (kcal/mol): -1616.0239277
Atomization energy at 298.15 K (kcal/mol): -1627.706890262
Atomization enthalpy at 298.15 K (kcal/mol): -1637.190433779
Atomization free energy at 298.15 K (kcal/mol): -1500.544701448