Molecule SMILES: C#CCOC1(CC1)C#N
Rotational constants A, B, C (GHz): 3.00632, 0.99679, 0.82125
Dipole moment mu (Debye): 3.4868
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1378.4698
Zero-point vibrational energy (Hartree): 0.121397
Internal energy at 0 K (Hartree): -400.693451
Internal energy at 298.15 K (Hartree): -400.684274
Enthalpy at 298.15 K (Hartree): -400.68333
Free energy at 298.15 K (Hartree): -400.728118
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1641.372781264
Atomization energy at 298.15 K (kcal/mol): -1649.8353676381
Atomization enthalpy at 298.15 K (kcal/mol): -1658.725287641
Atomization free energy at 298.15 K (kcal/mol): -1533.620073329