Molecule SMILES: CCC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.34875, 1.36191, 0.95766
Dipole moment mu (Debye): 2.4074
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1272.6187
Zero-point vibrational energy (Hartree): 0.169605
Internal energy at 0 K (Hartree): -403.132108
Internal energy at 298.15 K (Hartree): -403.122935
Enthalpy at 298.15 K (Hartree): -403.121991
Free energy at 298.15 K (Hartree): -403.166496
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1915.9487568491
Atomization energy at 298.15 K (kcal/mol): -1927.968064235
Atomization enthalpy at 298.15 K (kcal/mol): -1939.229968258
Atomization free energy at 298.15 K (kcal/mol): -1781.279050359