Molecule SMILES: OC1(C#N)C2CCCC12
Rotational constants A, B, C (GHz): 3.58077, 1.18586, 1.17343
Dipole moment mu (Debye): 4.0144
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1123.4068
Zero-point vibrational energy (Hartree): 0.148979
Internal energy at 0 K (Hartree): -401.961118
Internal energy at 298.15 K (Hartree): -401.952954
Enthalpy at 298.15 K (Hartree): -401.95201
Free energy at 298.15 K (Hartree): -401.993641
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1808.993612853
Atomization energy at 298.15 K (kcal/mol): -1819.868971332
Atomization enthalpy at 298.15 K (kcal/mol): -1829.944883345
Atomization free energy at 298.15 K (kcal/mol): -1686.5245638501