Molecule SMILES: CC1N2CC(=O)CC12C
Rotational constants A, B, C (GHz): 2.38834, 1.51602, 1.24978
Dipole moment mu (Debye): 2.2316
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1111.3793
Zero-point vibrational energy (Hartree): 0.169943
Internal energy at 0 K (Hartree): -403.160667
Internal energy at 298.15 K (Hartree): -403.151859
Enthalpy at 298.15 K (Hartree): -403.150915
Free energy at 298.15 K (Hartree): -403.193819
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1933.86978638
Atomization energy at 298.15 K (kcal/mol): -1946.118134551
Atomization enthalpy at 298.15 K (kcal/mol): -1957.380038574
Atomization free energy at 298.15 K (kcal/mol): -1798.424478766