Molecule SMILES: OC12CCC1C2CC#N
Rotational constants A, B, C (GHz): 3.29289, 1.03707, 0.92556
Dipole moment mu (Debye): 4.0745
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1283.7599
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -401.928841
Internal energy at 298.15 K (Hartree): -401.920206
Enthalpy at 298.15 K (Hartree): -401.919262
Free energy at 298.15 K (Hartree): -401.96267
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1788.73950486
Atomization energy at 298.15 K (kcal/mol): -1799.3193066
Atomization enthalpy at 298.15 K (kcal/mol): -1809.395218613
Atomization free energy at 298.15 K (kcal/mol): -1667.0899826111