Molecule SMILES: NC12COC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.71384, 1.59187, 1.31083
Dipole moment mu (Debye): 4.6561
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1011.2478
Zero-point vibrational energy (Hartree): 0.13758
Internal energy at 0 K (Hartree): -455.125746
Internal energy at 298.15 K (Hartree): -455.117834
Enthalpy at 298.15 K (Hartree): -455.11689
Free energy at 298.15 K (Hartree): -455.158687
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1627.019140398
Atomization energy at 298.15 K (kcal/mol): -1637.162823383
Atomization enthalpy at 298.15 K (kcal/mol): -1646.645739391
Atomization free energy at 298.15 K (kcal/mol): -1510.933740452