Molecule SMILES: COC1(C#N)C2CCC12
Rotational constants A, B, C (GHz): 2.617, 1.50384, 1.15457
Dipole moment mu (Debye): 3.8297
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1104.5772
Zero-point vibrational energy (Hartree): 0.147237
Internal energy at 0 K (Hartree): -401.918244
Internal energy at 298.15 K (Hartree): -401.909653
Enthalpy at 298.15 K (Hartree): -401.908709
Free energy at 298.15 K (Hartree): -401.951419
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1782.089791987
Atomization energy at 298.15 K (kcal/mol): -1792.697204123
Atomization enthalpy at 298.15 K (kcal/mol): -1802.773116136
Atomization free energy at 298.15 K (kcal/mol): -1660.0298788521