Molecule SMILES: CC1C(O)CCNC1=O
Rotational constants A, B, C (GHz): 2.102, 1.77487, 1.152
Dipole moment mu (Debye): 4.8286
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1118.2799
Zero-point vibrational energy (Hartree): 0.172495
Internal energy at 0 K (Hartree): -440.336391
Internal energy at 298.15 K (Hartree): -440.327469
Enthalpy at 298.15 K (Hartree): -440.326525
Free energy at 298.15 K (Hartree): -440.36982
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1907.4623251331
Atomization energy at 298.15 K (kcal/mol): -1919.638509769
Atomization enthalpy at 298.15 K (kcal/mol): -1930.900413792
Atomization free energy at 298.15 K (kcal/mol): -1771.93481384