Molecule SMILES: CC(=O)CC1COC1=N
Rotational constants A, B, C (GHz): 2.96674, 1.08888, 0.91194
Dipole moment mu (Debye): 3.0112
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1301.2043
Zero-point vibrational energy (Hartree): 0.146247
Internal energy at 0 K (Hartree): -439.104728
Internal energy at 298.15 K (Hartree): -439.095542
Enthalpy at 298.15 K (Hartree): -439.094598
Free energy at 298.15 K (Hartree): -439.14014
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1762.4343275801
Atomization energy at 298.15 K (kcal/mol): -1772.6677443521
Atomization enthalpy at 298.15 K (kcal/mol): -1782.743656365
Atomization free energy at 298.15 K (kcal/mol): -1641.5221284061