Molecule SMILES: CC1(CCC(=O)N1)C
Rotational constants A, B, C (GHz): 3.536, 1.56484, 1.44097
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 970.678
Zero-point vibrational energy (Hartree): 0.165884
Internal energy at 0 K (Hartree): -365.127337
Internal energy at 298.15 K (Hartree): -365.119152
Enthalpy at 298.15 K (Hartree): -365.118208
Free energy at 298.15 K (Hartree): -365.159545
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1816.8029623581
Atomization energy at 298.15 K (kcal/mol): -1828.5530683831
Atomization enthalpy at 298.15 K (kcal/mol): -1839.22260391
Atomization free energy at 298.15 K (kcal/mol): -1689.8924046531