Molecule SMILES: OC1C2(CC2)CC11CN1
Rotational constants A, B, C (GHz): 3.05381, 1.29975, 1.09051
Dipole moment mu (Debye): 1.3635
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1174.1994
Zero-point vibrational energy (Hartree): 0.171119
Internal energy at 0 K (Hartree): -403.091496
Internal energy at 298.15 K (Hartree): -403.083001
Enthalpy at 298.15 K (Hartree): -403.082057
Free energy at 298.15 K (Hartree): -403.124452
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1890.4643613411
Atomization energy at 298.15 K (kcal/mol): -1902.9091198291
Atomization enthalpy at 298.15 K (kcal/mol): -1914.171023852
Atomization free energy at 298.15 K (kcal/mol): -1754.8960619631