Molecule SMILES: CC12CCC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.34883, 1.49334, 1.43187
Dipole moment mu (Debye): 3.0837
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1040.6505
Zero-point vibrational energy (Hartree): 0.147285
Internal energy at 0 K (Hartree): -401.940991
Internal energy at 298.15 K (Hartree): -401.932557
Enthalpy at 298.15 K (Hartree): -401.931613
Free energy at 298.15 K (Hartree): -401.974062
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1796.3637392101
Atomization energy at 298.15 K (kcal/mol): -1807.0696702591
Atomization enthalpy at 298.15 K (kcal/mol): -1817.145582272
Atomization free energy at 298.15 K (kcal/mol): -1674.2385651391