Molecule SMILES: CC1(O)CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.08474, 1.5001, 1.32923
Dipole moment mu (Debye): 2.5966
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1038.8361
Zero-point vibrational energy (Hartree): 0.170685
Internal energy at 0 K (Hartree): -403.069254
Internal energy at 298.15 K (Hartree): -403.061165
Enthalpy at 298.15 K (Hartree): -403.060221
Free energy at 298.15 K (Hartree): -403.101178
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1876.5073061631
Atomization energy at 298.15 K (kcal/mol): -1889.2068333051
Atomization enthalpy at 298.15 K (kcal/mol): -1900.468737328
Atomization free energy at 298.15 K (kcal/mol): -1740.291417497