Molecule SMILES: CC12CN3CC1(CO)C23
Rotational constants A, B, C (GHz): 2.63516, 1.54508, 1.13034
Dipole moment mu (Debye): 3.1666
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1128.3661
Zero-point vibrational energy (Hartree): 0.170735
Internal energy at 0 K (Hartree): -403.066309
Internal energy at 298.15 K (Hartree): -403.057684
Enthalpy at 298.15 K (Hartree): -403.05674
Free energy at 298.15 K (Hartree): -403.099433
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1874.659292158
Atomization energy at 298.15 K (kcal/mol): -1887.0224744761
Atomization enthalpy at 298.15 K (kcal/mol): -1898.284378499
Atomization free energy at 298.15 K (kcal/mol): -1739.196414292