Molecule SMILES: C#CC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.20608, 1.69787, 1.19881
Dipole moment mu (Debye): 1.4341
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1081.0794
Zero-point vibrational energy (Hartree): 0.147844
Internal energy at 0 K (Hartree): -401.882937
Internal energy at 298.15 K (Hartree): -401.874595
Enthalpy at 298.15 K (Hartree): -401.873651
Free energy at 298.15 K (Hartree): -401.916639
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1759.9343317241
Atomization energy at 298.15 K (kcal/mol): -1770.697993601
Atomization enthalpy at 298.15 K (kcal/mol): -1780.773905614
Atomization free energy at 298.15 K (kcal/mol): -1638.205115832