Molecule SMILES: CC1CC(N)=CC(=O)N1
Rotational constants A, B, C (GHz): 1.87037, 1.71101, 0.91993
Dipole moment mu (Debye): 5.5634
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1259.563
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -419.271165
Internal energy at 298.15 K (Hartree): -419.262449
Enthalpy at 298.15 K (Hartree): -419.261505
Free energy at 298.15 K (Hartree): -419.304125
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1854.6041045181
Atomization energy at 298.15 K (kcal/mol): -1866.0210032641
Atomization enthalpy at 298.15 K (kcal/mol): -1876.689911282
Atomization free energy at 298.15 K (kcal/mol): -1725.415689143