Molecule SMILES: CC(=O)OC1COC1=N
Rotational constants A, B, C (GHz): 3.43639, 0.96399, 0.88135
Dipole moment mu (Debye): 2.4485
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1343.1256
Zero-point vibrational energy (Hartree): 0.122582
Internal energy at 0 K (Hartree): -475.049697
Internal energy at 298.15 K (Hartree): -475.04071
Enthalpy at 298.15 K (Hartree): -475.039766
Free energy at 298.15 K (Hartree): -475.085883
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1591.5686469521
Atomization energy at 298.15 K (kcal/mol): -1600.149205018
Atomization enthalpy at 298.15 K (kcal/mol): -1609.039125021
Atomization free energy at 298.15 K (kcal/mol): -1484.257077844