Molecule SMILES: CC12OC(=N)CC1C2O
Rotational constants A, B, C (GHz): 2.42379, 1.60879, 1.33265
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1042.6745
Zero-point vibrational energy (Hartree): 0.147095
Internal energy at 0 K (Hartree): -439.091314
Internal energy at 298.15 K (Hartree): -439.082716
Enthalpy at 298.15 K (Hartree): -439.081772
Free energy at 298.15 K (Hartree): -439.124436
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1754.0169218541
Atomization energy at 298.15 K (kcal/mol): -1764.619313918
Atomization enthalpy at 298.15 K (kcal/mol): -1774.695225931
Atomization free energy at 298.15 K (kcal/mol): -1631.66772707