Molecule SMILES: C#CC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.26769, 1.79353, 1.20475
Dipole moment mu (Debye): 4.2528
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1014.9013
Zero-point vibrational energy (Hartree): 0.098872
Internal energy at 0 K (Hartree): -399.464914
Internal energy at 298.15 K (Hartree): -399.457032
Enthalpy at 298.15 K (Hartree): -399.456088
Free energy at 298.15 K (Hartree): -399.497295
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1498.3063768451
Atomization energy at 298.15 K (kcal/mol): -1505.8044818861
Atomization enthalpy at 298.15 K (kcal/mol): -1513.508409879
Atomization free energy at 298.15 K (kcal/mol): -1402.490145108