Molecule SMILES: CC12CC(C1)CN=CO2
Rotational constants A, B, C (GHz): 2.79399, 1.74313, 1.31443
Dipole moment mu (Debye): 2.2989
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1026.1224
Zero-point vibrational energy (Hartree): 0.172585
Internal energy at 0 K (Hartree): -403.156569
Internal energy at 298.15 K (Hartree): -403.148851
Enthalpy at 298.15 K (Hartree): -403.147907
Free energy at 298.15 K (Hartree): -403.188177
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1931.2982544981
Atomization energy at 298.15 K (kcal/mol): -1944.2305874791
Atomization enthalpy at 298.15 K (kcal/mol): -1955.492491502
Atomization free energy at 298.15 K (kcal/mol): -1794.8840729881