Molecule SMILES: OC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 3.36088, 1.87254, 1.53468
Dipole moment mu (Debye): 5.4382
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 827.6868
Zero-point vibrational energy (Hartree): 0.094274
Internal energy at 0 K (Hartree): -398.554583
Internal energy at 298.15 K (Hartree): -398.547294
Enthalpy at 298.15 K (Hartree): -398.54635
Free energy at 298.15 K (Hartree): -398.586239
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1321.746679551
Atomization energy at 298.15 K (kcal/mol): -1328.7270896671
Atomization enthalpy at 298.15 K (kcal/mol): -1335.838649164
Atomization free energy at 298.15 K (kcal/mol): -1234.346598522