Molecule SMILES: CC1(OCC11CN1)C#C
Rotational constants A, B, C (GHz): 2.18355, 1.58343, 1.3595
Dipole moment mu (Debye): 1.9748
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1062.345
Zero-point vibrational energy (Hartree): 0.145347
Internal energy at 0 K (Hartree): -401.864897
Internal energy at 298.15 K (Hartree): -401.855947
Enthalpy at 298.15 K (Hartree): -401.855002
Free energy at 298.15 K (Hartree): -401.898385
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1748.6140693641
Atomization energy at 298.15 K (kcal/mol): -1758.996205769
Atomization enthalpy at 298.15 K (kcal/mol): -1769.071490273
Atomization free energy at 298.15 K (kcal/mol): -1626.7505665461