Molecule SMILES: COC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.33161, 1.54948, 1.13761
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1126.8763
Zero-point vibrational energy (Hartree): 0.146024
Internal energy at 0 K (Hartree): -401.846975
Internal energy at 298.15 K (Hartree): -401.83821
Enthalpy at 298.15 K (Hartree): -401.837266
Free energy at 298.15 K (Hartree): -401.880591
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1737.367853066
Atomization energy at 298.15 K (kcal/mol): -1747.8660786361
Atomization enthalpy at 298.15 K (kcal/mol): -1757.941990649
Atomization free energy at 298.15 K (kcal/mol): -1615.5846714