Molecule SMILES: CCC1CC(N)=CC1=O
Rotational constants A, B, C (GHz): 3.17938, 1.113, 0.86626
Dipole moment mu (Debye): 5.8148
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1360.638
Zero-point vibrational energy (Hartree): 0.171442
Internal energy at 0 K (Hartree): -403.206922
Internal energy at 298.15 K (Hartree): -403.197588
Enthalpy at 298.15 K (Hartree): -403.196644
Free energy at 298.15 K (Hartree): -403.241354
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1962.8952151751
Atomization energy at 298.15 K (kcal/mol): -1974.8134936121
Atomization enthalpy at 298.15 K (kcal/mol): -1986.075397635
Atomization free energy at 298.15 K (kcal/mol): -1828.2531190811