Molecule SMILES: CCC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.34029, 1.50249, 1.14321
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1123.9224
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -401.926647
Internal energy at 298.15 K (Hartree): -401.918063
Enthalpy at 298.15 K (Hartree): -401.917118
Free energy at 298.15 K (Hartree): -401.959836
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1787.3627501141
Atomization energy at 298.15 K (kcal/mol): -1797.9745548131
Atomization enthalpy at 298.15 K (kcal/mol): -1808.049839317
Atomization free energy at 298.15 K (kcal/mol): -1665.3116221051