Molecule SMILES: OC1(CC#N)C2CCC12
Rotational constants A, B, C (GHz): 3.95427, 1.04092, 1.0333
Dipole moment mu (Debye): 3.269
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1219.4431
Zero-point vibrational energy (Hartree): 0.147535
Internal energy at 0 K (Hartree): -401.932189
Internal energy at 298.15 K (Hartree): -401.923733
Enthalpy at 298.15 K (Hartree): -401.922788
Free energy at 298.15 K (Hartree): -401.965394
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1790.840404992
Atomization energy at 298.15 K (kcal/mol): -1801.5325308431
Atomization enthalpy at 298.15 K (kcal/mol): -1811.607815347
Atomization free energy at 298.15 K (kcal/mol): -1668.799317127