Molecule SMILES: CCC1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.24591, 1.45882, 1.03832
Dipole moment mu (Debye): 4.2278
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1220.2307
Zero-point vibrational energy (Hartree): 0.172582
Internal energy at 0 K (Hartree): -403.205024
Internal energy at 298.15 K (Hartree): -403.196303
Enthalpy at 298.15 K (Hartree): -403.195359
Free energy at 298.15 K (Hartree): -403.238587
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1961.7042030931
Atomization energy at 298.15 K (kcal/mol): -1974.0071445471
Atomization enthalpy at 298.15 K (kcal/mol): -1985.26904857
Atomization free energy at 298.15 K (kcal/mol): -1826.5168016781