Molecule SMILES: CC12CC1N1CC1C2O
Rotational constants A, B, C (GHz): 2.48007, 1.77952, 1.37772
Dipole moment mu (Debye): 1.2795
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1020.4748
Zero-point vibrational energy (Hartree): 0.171557
Internal energy at 0 K (Hartree): -403.103797
Internal energy at 298.15 K (Hartree): -403.095642
Enthalpy at 298.15 K (Hartree): -403.094698
Free energy at 298.15 K (Hartree): -403.135886
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1898.18334955
Atomization energy at 298.15 K (kcal/mol): -1910.8414610981
Atomization enthalpy at 298.15 K (kcal/mol): -1922.103365121
Atomization free energy at 298.15 K (kcal/mol): -1762.0709998691