Molecule SMILES: C#CC12CN1CCOC2
Rotational constants A, B, C (GHz): 3.14867, 1.35479, 1.16739
Dipole moment mu (Debye): 0.6118
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1099.8676
Zero-point vibrational energy (Hartree): 0.148156
Internal energy at 0 K (Hartree): -401.880088
Internal energy at 298.15 K (Hartree): -401.872122
Enthalpy at 298.15 K (Hartree): -401.871178
Free energy at 298.15 K (Hartree): -401.912402
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1758.146558583
Atomization energy at 298.15 K (kcal/mol): -1769.1461638441
Atomization enthalpy at 298.15 K (kcal/mol): -1779.222075857
Atomization free energy at 298.15 K (kcal/mol): -1635.546360199