Molecule SMILES: CCC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.52421, 1.24299, 0.92425
Dipole moment mu (Debye): 4.3058
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1312.9936
Zero-point vibrational energy (Hartree): 0.169814
Internal energy at 0 K (Hartree): -403.132079
Internal energy at 298.15 K (Hartree): -403.122888
Enthalpy at 298.15 K (Hartree): -403.121944
Free energy at 298.15 K (Hartree): -403.166423
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -1915.930559088
Atomization energy at 298.15 K (kcal/mol): -1927.9385713121
Atomization enthalpy at 298.15 K (kcal/mol): -1939.200475335
Atomization free energy at 298.15 K (kcal/mol): -1781.2332422021