Molecule SMILES: CC1CC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.4981, 1.42434, 1.11785
Dipole moment mu (Debye): 3.5964
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1157.545
Zero-point vibrational energy (Hartree): 0.171008
Internal energy at 0 K (Hartree): -403.15978
Internal energy at 298.15 K (Hartree): -403.151213
Enthalpy at 298.15 K (Hartree): -403.150269
Free energy at 298.15 K (Hartree): -403.193071
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1933.3131858971
Atomization energy at 298.15 K (kcal/mol): -1945.712763737
Atomization enthalpy at 298.15 K (kcal/mol): -1956.97466776
Atomization free energy at 298.15 K (kcal/mol): -1797.955102034