Molecule SMILES: OC1C2CC(CC#N)C12
Rotational constants A, B, C (GHz): 3.46767, 1.04352, 0.96002
Dipole moment mu (Debye): 5.0592
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1254.3068
Zero-point vibrational energy (Hartree): 0.148139
Internal energy at 0 K (Hartree): -401.929897
Internal energy at 298.15 K (Hartree): -401.921493
Enthalpy at 298.15 K (Hartree): -401.920549
Free energy at 298.15 K (Hartree): -401.963268
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1789.402154364
Atomization energy at 298.15 K (kcal/mol): -1800.1269106831
Atomization enthalpy at 298.15 K (kcal/mol): -1810.202822696
Atomization free energy at 298.15 K (kcal/mol): -1667.4652329931