Molecule SMILES: CC1OC1COC(N)=O
Rotational constants A, B, C (GHz): 4.40607, 0.73403, 0.66091
Dipole moment mu (Debye): 1.1169
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1675.1858
Zero-point vibrational energy (Hartree): 0.145808
Internal energy at 0 K (Hartree): -476.246476
Internal energy at 298.15 K (Hartree): -476.236642
Enthalpy at 298.15 K (Hartree): -476.235698
Free energy at 298.15 K (Hartree): -476.283105
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1714.7066205491
Atomization energy at 298.15 K (kcal/mol): -1724.5327839801
Atomization enthalpy at 298.15 K (kcal/mol): -1734.6086959931
Atomization free energy at 298.15 K (kcal/mol): -1594.302076156