Molecule SMILES: COC1(CN2CC12)C#C
Rotational constants A, B, C (GHz): 2.49595, 1.54084, 1.17425
Dipole moment mu (Debye): 1.4877
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1102.1617
Zero-point vibrational energy (Hartree): 0.14568
Internal energy at 0 K (Hartree): -401.846789
Internal energy at 298.15 K (Hartree): -401.838043
Enthalpy at 298.15 K (Hartree): -401.837099
Free energy at 298.15 K (Hartree): -401.879951
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1737.251136392
Atomization energy at 298.15 K (kcal/mol): -1747.761284633
Atomization enthalpy at 298.15 K (kcal/mol): -1757.837196646
Atomization free energy at 298.15 K (kcal/mol): -1615.1830656401