Molecule SMILES: C1C2C3OC3CN12
Rotational constants A, B, C (GHz): 4.95886, 3.3154, 2.6584
Dipole moment mu (Debye): 1.0837
Isotropic polarizability alpha (Bohr^3): 55.66
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 554.1915
Zero-point vibrational energy (Hartree): 0.11562
Internal energy at 0 K (Hartree): -324.528533
Internal energy at 298.15 K (Hartree): -324.523435
Enthalpy at 298.15 K (Hartree): -324.522491
Free energy at 298.15 K (Hartree): -324.557075
Heat capacity at 298.15 K (cal/mol K): 20.587
Atomization energy at 0 K (kcal/mol): -1345.581353898
Atomization energy at 298.15 K (kcal/mol): -1354.825188977
Atomization enthalpy at 298.15 K (kcal/mol): -1362.530371988
Atomization free energy at 298.15 K (kcal/mol): -1252.239390148