Molecule SMILES: CC1(CCO)NCC1=O
Rotational constants A, B, C (GHz): 2.63017, 1.15323, 1.04603
Dipole moment mu (Debye): 3.6331
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1250.763
Zero-point vibrational energy (Hartree): 0.16909
Internal energy at 0 K (Hartree): -440.276204
Internal energy at 298.15 K (Hartree): -440.266304
Enthalpy at 298.15 K (Hartree): -440.26536
Free energy at 298.15 K (Hartree): -440.311348
Heat capacity at 298.15 K (cal/mol K): 35.984
Atomization energy at 0 K (kcal/mol): -1869.6944409501
Atomization energy at 298.15 K (kcal/mol): -1881.256921784
Atomization enthalpy at 298.15 K (kcal/mol): -1892.518825807
Atomization free energy at 298.15 K (kcal/mol): -1735.2431075921