Molecule SMILES: C#CC1(CN1)C1COC1
Rotational constants A, B, C (GHz): 2.81811, 1.29812, 1.01371
Dipole moment mu (Debye): 2.9689
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1187.4146
Zero-point vibrational energy (Hartree): 0.147057
Internal energy at 0 K (Hartree): -401.857328
Internal energy at 298.15 K (Hartree): -401.84864
Enthalpy at 298.15 K (Hartree): -401.847696
Free energy at 298.15 K (Hartree): -401.891269
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1743.864453743
Atomization energy at 298.15 K (kcal/mol): -1754.410997506
Atomization enthalpy at 298.15 K (kcal/mol): -1764.486909519
Atomization free energy at 298.15 K (kcal/mol): -1622.2852125021