Molecule SMILES: OC1CC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.45585, 1.53684, 1.13776
Dipole moment mu (Debye): 1.2483
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1134.3003
Zero-point vibrational energy (Hartree): 0.170969
Internal energy at 0 K (Hartree): -403.091166
Internal energy at 298.15 K (Hartree): -403.082611
Enthalpy at 298.15 K (Hartree): -403.081667
Free energy at 298.15 K (Hartree): -403.12417
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1890.2572833711
Atomization energy at 298.15 K (kcal/mol): -1902.6643913191
Atomization enthalpy at 298.15 K (kcal/mol): -1913.926295342
Atomization free energy at 298.15 K (kcal/mol): -1754.719104425