Molecule SMILES: OC1(CC11COC1)C#N
Rotational constants A, B, C (GHz): 2.72836, 1.33094, 1.11262
Dipole moment mu (Debye): 3.8889
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1108.8444
Zero-point vibrational energy (Hartree): 0.123025
Internal energy at 0 K (Hartree): -437.847127
Internal energy at 298.15 K (Hartree): -437.838646
Enthalpy at 298.15 K (Hartree): -437.837702
Free energy at 298.15 K (Hartree): -437.880459
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1601.1300015851
Atomization energy at 298.15 K (kcal/mol): -1610.0287067141
Atomization enthalpy at 298.15 K (kcal/mol): -1618.918626717
Atomization free energy at 298.15 K (kcal/mol): -1492.283545463