Molecule SMILES: C(C#CC1CN1)C1CO1
Rotational constants A, B, C (GHz): 4.7612, 0.61853, 0.58068
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1903.4067
Zero-point vibrational energy (Hartree): 0.147043
Internal energy at 0 K (Hartree): -401.863636
Internal energy at 298.15 K (Hartree): -401.854444
Enthalpy at 298.15 K (Hartree): -401.853499
Free energy at 298.15 K (Hartree): -401.900407
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1747.822780515
Atomization energy at 298.15 K (kcal/mol): -1758.0530597421
Atomization enthalpy at 298.15 K (kcal/mol): -1768.128344246
Atomization free energy at 298.15 K (kcal/mol): -1628.019389744