Molecule SMILES: C#CC(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.48766, 1.30177, 0.95231
Dipole moment mu (Debye): 1.686
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1248.9138
Zero-point vibrational energy (Hartree): 0.14553
Internal energy at 0 K (Hartree): -401.845387
Internal energy at 298.15 K (Hartree): -401.836388
Enthalpy at 298.15 K (Hartree): -401.835444
Free energy at 298.15 K (Hartree): -401.879714
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1736.3713687741
Atomization energy at 298.15 K (kcal/mol): -1746.7227572381
Atomization enthalpy at 298.15 K (kcal/mol): -1756.798669251
Atomization free energy at 298.15 K (kcal/mol): -1615.034346007