Molecule SMILES: CC1=CC(=O)CNC1
Rotational constants A, B, C (GHz): 3.32624, 1.78717, 1.21321
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 985.6881
Zero-point vibrational energy (Hartree): 0.143429
Internal energy at 0 K (Hartree): -363.892765
Internal energy at 298.15 K (Hartree): -363.885151
Enthalpy at 298.15 K (Hartree): -363.884207
Free energy at 298.15 K (Hartree): -363.924678
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1669.9495411241
Atomization energy at 298.15 K (kcal/mol): -1680.2808493001
Atomization enthalpy at 298.15 K (kcal/mol): -1689.764392817
Atomization free energy at 298.15 K (kcal/mol): -1556.224830036