Molecule SMILES: CC1COC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.92158, 1.62256, 1.24688
Dipole moment mu (Debye): 4.5393
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1093.9434
Zero-point vibrational energy (Hartree): 0.121803
Internal energy at 0 K (Hartree): -400.699484
Internal energy at 298.15 K (Hartree): -400.690347
Enthalpy at 298.15 K (Hartree): -400.689403
Free energy at 298.15 K (Hartree): -400.734017
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1645.1585430611
Atomization energy at 298.15 K (kcal/mol): -1653.646229795
Atomization enthalpy at 298.15 K (kcal/mol): -1662.536149798
Atomization free energy at 298.15 K (kcal/mol): -1537.32174892