Molecule SMILES: CC1=CN(C(=O)C1)C
Rotational constants A, B, C (GHz): 3.87967, 1.63988, 1.17799
Dipole moment mu (Debye): 3.3043
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1019.311
Zero-point vibrational energy (Hartree): 0.141863
Internal energy at 0 K (Hartree): -363.919255
Internal energy at 298.15 K (Hartree): -363.911039
Enthalpy at 298.15 K (Hartree): -363.910094
Free energy at 298.15 K (Hartree): -363.951744
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1686.572254534
Atomization energy at 298.15 K (kcal/mol): -1696.5258022921
Atomization enthalpy at 298.15 K (kcal/mol): -1706.0087183
Atomization free energy at 298.15 K (kcal/mol): -1573.20898863