Molecule SMILES: CC12C3CC1(CO)CN23
Rotational constants A, B, C (GHz): 2.47427, 1.58917, 1.33369
Dipole moment mu (Debye): 3.1025
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1064.2396
Zero-point vibrational energy (Hartree): 0.1707
Internal energy at 0 K (Hartree): -403.083347
Internal energy at 298.15 K (Hartree): -403.074707
Enthalpy at 298.15 K (Hartree): -403.073763
Free energy at 298.15 K (Hartree): -403.116366
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1885.3507905001
Atomization energy at 298.15 K (kcal/mol): -1897.7045601831
Atomization enthalpy at 298.15 K (kcal/mol): -1908.966464206
Atomization free energy at 298.15 K (kcal/mol): -1749.8220241891