Molecule SMILES: CC12CC3(O)CN1C23C
Rotational constants A, B, C (GHz): 2.46449, 1.6109, 1.384
Dipole moment mu (Debye): 1.8562
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1059.4369
Zero-point vibrational energy (Hartree): 0.169143
Internal energy at 0 K (Hartree): -403.096859
Internal energy at 298.15 K (Hartree): -403.087739
Enthalpy at 298.15 K (Hartree): -403.086794
Free energy at 298.15 K (Hartree): -403.129997
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1893.8296921081
Atomization energy at 298.15 K (kcal/mol): -1905.882257471
Atomization enthalpy at 298.15 K (kcal/mol): -1917.143533985
Atomization free energy at 298.15 K (kcal/mol): -1758.375599368