Molecule SMILES: O=C1CC2CC12CC#N
Rotational constants A, B, C (GHz): 3.00379, 1.2421, 1.0072
Dipole moment mu (Debye): 5.5185
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1168.5954
Zero-point vibrational energy (Hartree): 0.123857
Internal energy at 0 K (Hartree): -400.75491
Internal energy at 298.15 K (Hartree): -400.746716
Enthalpy at 298.15 K (Hartree): -400.745771
Free energy at 298.15 K (Hartree): -400.788771
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1679.9388568951
Atomization energy at 298.15 K (kcal/mol): -1689.018284616
Atomization enthalpy at 298.15 K (kcal/mol): -1697.90757711
Atomization free energy at 298.15 K (kcal/mol): -1571.6803767061