Molecule SMILES: CCC1CC2C(CO)N12
Rotational constants A, B, C (GHz): 2.58692, 1.07655, 0.9112
Dipole moment mu (Debye): 0.3761
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1396.5882
Zero-point vibrational energy (Hartree): 0.193974
Internal energy at 0 K (Hartree): -404.291193
Internal energy at 298.15 K (Hartree): -404.28161
Enthalpy at 298.15 K (Hartree): -404.280666
Free energy at 298.15 K (Hartree): -404.325888
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -2015.4334062001
Atomization energy at 298.15 K (kcal/mol): -2028.9725403841
Atomization enthalpy at 298.15 K (kcal/mol): -2041.420436417
Atomization free energy at 298.15 K (kcal/mol): -1867.5853832011