Molecule SMILES: C(C#CC1CN1)C1CC1
Rotational constants A, B, C (GHz): 5.69514, 0.56549, 0.5464
Dipole moment mu (Debye): 1.9645
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 2060.2317
Zero-point vibrational energy (Hartree): 0.170988
Internal energy at 0 K (Hartree): -365.942018
Internal energy at 298.15 K (Hartree): -365.932548
Enthalpy at 298.15 K (Hartree): -365.931604
Free energy at 298.15 K (Hartree): -365.979312
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1933.3414238021
Atomization energy at 298.15 K (kcal/mol): -1945.1749885241
Atomization enthalpy at 298.15 K (kcal/mol): -1956.436892547
Atomization free energy at 298.15 K (kcal/mol): -1800.7512821381