Molecule SMILES: OC1CC1(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.5108, 1.33382, 1.07374
Dipole moment mu (Debye): 0.7582
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1175.8788
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -401.862887
Internal energy at 298.15 K (Hartree): -401.853692
Enthalpy at 298.15 K (Hartree): -401.852748
Free energy at 298.15 K (Hartree): -401.896773
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -1747.3527762741
Atomization energy at 298.15 K (kcal/mol): -1757.5811729741
Atomization enthalpy at 298.15 K (kcal/mol): -1767.657084987
Atomization free energy at 298.15 K (kcal/mol): -1625.739022038