Molecule SMILES: CC1CCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.18337, 1.80556, 1.11066
Dipole moment mu (Debye): 4.2773
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1128.6574
Zero-point vibrational energy (Hartree): 0.171677
Internal energy at 0 K (Hartree): -403.159483
Internal energy at 298.15 K (Hartree): -403.151001
Enthalpy at 298.15 K (Hartree): -403.150057
Free energy at 298.15 K (Hartree): -403.192505
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1933.1268157241
Atomization energy at 298.15 K (kcal/mol): -1945.5797318291
Atomization enthalpy at 298.15 K (kcal/mol): -1956.841635852
Atomization free energy at 298.15 K (kcal/mol): -1797.59993194