Molecule SMILES: CC12CCC3(CN3)C1O2
Rotational constants A, B, C (GHz): 3.37529, 1.28739, 1.17466
Dipole moment mu (Debye): 2.9017
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1142.7836
Zero-point vibrational energy (Hartree): 0.171685
Internal energy at 0 K (Hartree): -403.125172
Internal energy at 298.15 K (Hartree): -403.117039
Enthalpy at 298.15 K (Hartree): -403.116095
Free energy at 298.15 K (Hartree): -403.157465
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1911.5963544251
Atomization energy at 298.15 K (kcal/mol): -1924.2682711711
Atomization enthalpy at 298.15 K (kcal/mol): -1935.530175194
Atomization free energy at 298.15 K (kcal/mol): -1775.6120165801