Molecule SMILES: CC1NC1(CCO)C=O
Rotational constants A, B, C (GHz): 2.05149, 1.12052, 0.81879
Dipole moment mu (Debye): 2.5328
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1443.5721
Zero-point vibrational energy (Hartree): 0.168837
Internal energy at 0 K (Hartree): -440.27025
Internal energy at 298.15 K (Hartree): -440.260038
Enthalpy at 298.15 K (Hartree): -440.259094
Free energy at 298.15 K (Hartree): -440.305946
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -1865.958252364
Atomization energy at 298.15 K (kcal/mol): -1877.3249503901
Atomization enthalpy at 298.15 K (kcal/mol): -1888.586854413
Atomization free energy at 298.15 K (kcal/mol): -1731.853303974