Molecule SMILES: OC1(C#N)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.54079, 1.46277, 1.19211
Dipole moment mu (Debye): 3.3741
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1020.528
Zero-point vibrational energy (Hartree): 0.124426
Internal energy at 0 K (Hartree): -400.679838
Internal energy at 298.15 K (Hartree): -400.672525
Enthalpy at 298.15 K (Hartree): -400.671581
Free energy at 298.15 K (Hartree): -400.711429
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1632.830501247
Atomization energy at 298.15 K (kcal/mol): -1642.4627643971
Atomization enthalpy at 298.15 K (kcal/mol): -1651.3526844
Atomization free energy at 298.15 K (kcal/mol): -1523.147575628