Molecule SMILES: CC(O)CC1COC=N1
Rotational constants A, B, C (GHz): 3.97997, 0.81996, 0.80584
Dipole moment mu (Debye): 2.4956
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1505.1475
Zero-point vibrational energy (Hartree): 0.170985
Internal energy at 0 K (Hartree): -440.30039
Internal energy at 298.15 K (Hartree): -440.291076
Enthalpy at 298.15 K (Hartree): -440.290132
Free energy at 298.15 K (Hartree): -440.335383
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1884.8713736241
Atomization energy at 298.15 K (kcal/mol): -1896.801574732
Atomization enthalpy at 298.15 K (kcal/mol): -1908.0634787551
Atomization free energy at 298.15 K (kcal/mol): -1750.3252864071