Molecule SMILES: CC1OC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.32498, 1.83245, 1.2476
Dipole moment mu (Debye): 0.7631
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1063.0588
Zero-point vibrational energy (Hartree): 0.17176
Internal energy at 0 K (Hartree): -403.108015
Internal energy at 298.15 K (Hartree): -403.100011
Enthalpy at 298.15 K (Hartree): -403.099067
Free energy at 298.15 K (Hartree): -403.140409
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1900.8301825121
Atomization energy at 298.15 K (kcal/mol): -1913.583047919
Atomization enthalpy at 298.15 K (kcal/mol): -1924.844951942
Atomization free energy at 298.15 K (kcal/mol): -1764.909223076