Molecule SMILES: OC1CN=C2OCOC12
Rotational constants A, B, C (GHz): 2.96656, 1.72661, 1.28167
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 969.0316
Zero-point vibrational energy (Hartree): 0.125907
Internal energy at 0 K (Hartree): -475.014788
Internal energy at 298.15 K (Hartree): -475.007461
Enthalpy at 298.15 K (Hartree): -475.006517
Free energy at 298.15 K (Hartree): -475.04662
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1569.6629352711
Atomization energy at 298.15 K (kcal/mol): -1579.285158277
Atomization enthalpy at 298.15 K (kcal/mol): -1588.17507828
Atomization free energy at 298.15 K (kcal/mol): -1459.619191977