Molecule SMILES: C1CCC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 3.69887, 1.23979, 1.20526
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1123.1064
Zero-point vibrational energy (Hartree): 0.173737
Internal energy at 0 K (Hartree): -403.186705
Internal energy at 298.15 K (Hartree): -403.178834
Enthalpy at 298.15 K (Hartree): -403.177889
Free energy at 298.15 K (Hartree): -403.221744
Heat capacity at 298.15 K (cal/mol K): 30.008
Atomization energy at 0 K (kcal/mol): -1950.2088657221
Atomization energy at 298.15 K (kcal/mol): -1963.0451898261
Atomization enthalpy at 298.15 K (kcal/mol): -1974.30646634
Atomization free energy at 298.15 K (kcal/mol): -1815.9476675911