Molecule SMILES: CC1(CO1)C1CC2CN12
Rotational constants A, B, C (GHz): 3.04549, 1.41535, 1.24537
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1090.8057
Zero-point vibrational energy (Hartree): 0.170749
Internal energy at 0 K (Hartree): -403.081496
Internal energy at 298.15 K (Hartree): -403.073168
Enthalpy at 298.15 K (Hartree): -403.072224
Free energy at 298.15 K (Hartree): -403.114274
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1884.1892713411
Atomization energy at 298.15 K (kcal/mol): -1896.738823832
Atomization enthalpy at 298.15 K (kcal/mol): -1908.000727855
Atomization free energy at 298.15 K (kcal/mol): -1748.5092753611