Molecule SMILES: C1C2OC3CC1N1C2C31
Rotational constants A, B, C (GHz): 2.44415, 2.425, 2.38119
Dipole moment mu (Debye): 0.2959
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 775.3693
Zero-point vibrational energy (Hartree): 0.153311
Internal energy at 0 K (Hartree): -401.950366
Internal energy at 298.15 K (Hartree): -401.945019
Enthalpy at 298.15 K (Hartree): -401.944075
Free energy at 298.15 K (Hartree): -401.979685
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1802.246636085
Atomization energy at 298.15 K (kcal/mol): -1814.889687417
Atomization enthalpy at 298.15 K (kcal/mol): -1824.96559943
Atomization free energy at 298.15 K (kcal/mol): -1677.7670482461