Molecule SMILES: N#CC1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.76604, 1.02175, 0.94092
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1218.5979
Zero-point vibrational energy (Hartree): 0.113908
Internal energy at 0 K (Hartree): -416.833092
Internal energy at 298.15 K (Hartree): -416.824907
Enthalpy at 298.15 K (Hartree): -416.823963
Free energy at 298.15 K (Hartree): -416.867444
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1580.3945941891
Atomization energy at 298.15 K (kcal/mol): -1588.590489238
Atomization enthalpy at 298.15 K (kcal/mol): -1596.887413236
Atomization free energy at 298.15 K (kcal/mol): -1478.821594886