Molecule SMILES: CCC1=CCC(=O)N1C
Rotational constants A, B, C (GHz): 2.78635, 1.29486, 0.96502
Dipole moment mu (Debye): 3.5353
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1266.4854
Zero-point vibrational energy (Hartree): 0.170603
Internal energy at 0 K (Hartree): -403.207535
Internal energy at 298.15 K (Hartree): -403.198119
Enthalpy at 298.15 K (Hartree): -403.197175
Free energy at 298.15 K (Hartree): -403.241821
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1963.2798781921
Atomization energy at 298.15 K (kcal/mol): -1975.1467008911
Atomization enthalpy at 298.15 K (kcal/mol): -1986.408604914
Atomization free energy at 298.15 K (kcal/mol): -1828.5461657841