Molecule SMILES: CN1CC1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.83465, 0.96207, 0.91274
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1377.7039
Zero-point vibrational energy (Hartree): 0.170155
Internal energy at 0 K (Hartree): -403.122815
Internal energy at 298.15 K (Hartree): -403.113651
Enthalpy at 298.15 K (Hartree): -403.112707
Free energy at 298.15 K (Hartree): -403.157491
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1910.117315712
Atomization energy at 298.15 K (kcal/mol): -1922.1422706791
Atomization enthalpy at 298.15 K (kcal/mol): -1933.404174702
Atomization free energy at 298.15 K (kcal/mol): -1775.628331814