Molecule SMILES: CC1(C)C2C3C(N13)C2=O
Rotational constants A, B, C (GHz): 3.00799, 1.62324, 1.37644
Dipole moment mu (Debye): 2.4948
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 990.9052
Zero-point vibrational energy (Hartree): 0.146464
Internal energy at 0 K (Hartree): -401.906872
Internal energy at 298.15 K (Hartree): -401.898954
Enthalpy at 298.15 K (Hartree): -401.89801
Free energy at 298.15 K (Hartree): -401.938762
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1774.9537596391
Atomization energy at 298.15 K (kcal/mol): -1785.9834853321
Atomization enthalpy at 298.15 K (kcal/mol): -1796.059397345
Atomization free energy at 298.15 K (kcal/mol): -1652.0874974391