Molecule SMILES: CCN1C2C(=O)CC12C
Rotational constants A, B, C (GHz): 1.94585, 1.61322, 1.05756
Dipole moment mu (Debye): 2.6695
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1223.2785
Zero-point vibrational energy (Hartree): 0.168867
Internal energy at 0 K (Hartree): -403.128982
Internal energy at 298.15 K (Hartree): -403.119695
Enthalpy at 298.15 K (Hartree): -403.118751
Free energy at 298.15 K (Hartree): -403.163359
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -1913.987163715
Atomization energy at 298.15 K (kcal/mol): -1925.934935075
Atomization enthalpy at 298.15 K (kcal/mol): -1937.196839098
Atomization free energy at 298.15 K (kcal/mol): -1779.310554626