Molecule SMILES: CC(C=O)C1COC1=N
Rotational constants A, B, C (GHz): 2.80423, 1.17072, 0.86348
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1301.5699
Zero-point vibrational energy (Hartree): 0.146089
Internal energy at 0 K (Hartree): -439.093488
Internal energy at 298.15 K (Hartree): -439.084291
Enthalpy at 298.15 K (Hartree): -439.083347
Free energy at 298.15 K (Hartree): -439.128256
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1755.3811264201
Atomization energy at 298.15 K (kcal/mol): -1765.607640593
Atomization enthalpy at 298.15 K (kcal/mol): -1775.683552606
Atomization free energy at 298.15 K (kcal/mol): -1634.0648114501