Molecule SMILES: C#CC1=C(COC1)C#N
Rotational constants A, B, C (GHz): 1.9168, 1.76815, 0.93049
Dipole moment mu (Debye): 3.1841
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1168.985
Zero-point vibrational energy (Hartree): 0.100151
Internal energy at 0 K (Hartree): -399.535356
Internal energy at 298.15 K (Hartree): -399.526936
Enthalpy at 298.15 K (Hartree): -399.525992
Free energy at 298.15 K (Hartree): -399.570128
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1542.509365823
Atomization energy at 298.15 K (kcal/mol): -1549.669871022
Atomization enthalpy at 298.15 K (kcal/mol): -1557.373799015
Atomization free energy at 298.15 K (kcal/mol): -1448.1935081051