Molecule SMILES: C(C#CC1CO1)N1CC1
Rotational constants A, B, C (GHz): 3.78735, 0.76083, 0.69659
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1630.0173
Zero-point vibrational energy (Hartree): 0.146459
Internal energy at 0 K (Hartree): -401.852349
Internal energy at 298.15 K (Hartree): -401.843244
Enthalpy at 298.15 K (Hartree): -401.8423
Free energy at 298.15 K (Hartree): -401.888574
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1740.7400864321
Atomization energy at 298.15 K (kcal/mol): -1751.0249589421
Atomization enthalpy at 298.15 K (kcal/mol): -1761.100870955
Atomization free energy at 298.15 K (kcal/mol): -1620.5940757471