Molecule SMILES: CC1(CC=O)CN2CC12
Rotational constants A, B, C (GHz): 3.94015, 0.98655, 0.92723
Dipole moment mu (Debye): 2.1707
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1310.7841
Zero-point vibrational energy (Hartree): 0.169421
Internal energy at 0 K (Hartree): -403.108455
Internal energy at 298.15 K (Hartree): -403.09948
Enthalpy at 298.15 K (Hartree): -403.098536
Free energy at 298.15 K (Hartree): -403.142489
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1901.1062864721
Atomization energy at 298.15 K (kcal/mol): -1913.2498406401
Atomization enthalpy at 298.15 K (kcal/mol): -1924.511744663
Atomization free energy at 298.15 K (kcal/mol): -1766.214441796