Molecule SMILES: CCC1C2CC(=O)CN12
Rotational constants A, B, C (GHz): 2.5998, 1.27636, 1.13739
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1191.6648
Zero-point vibrational energy (Hartree): 0.171071
Internal energy at 0 K (Hartree): -403.152936
Internal energy at 298.15 K (Hartree): -403.144372
Enthalpy at 298.15 K (Hartree): -403.143428
Free energy at 298.15 K (Hartree): -403.186591
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1929.0185143011
Atomization energy at 298.15 K (kcal/mol): -1941.4199746681
Atomization enthalpy at 298.15 K (kcal/mol): -1952.681878691
Atomization free energy at 298.15 K (kcal/mol): -1793.8888437141