Molecule SMILES: CC1(NC1CCO)C#C
Rotational constants A, B, C (GHz): 3.97699, 0.73619, 0.6895
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1668.7616
Zero-point vibrational energy (Hartree): 0.168133
Internal energy at 0 K (Hartree): -403.086489
Internal energy at 298.15 K (Hartree): -403.075984
Enthalpy at 298.15 K (Hartree): -403.07504
Free energy at 298.15 K (Hartree): -403.122398
Heat capacity at 298.15 K (cal/mol K): 37.922
Atomization energy at 0 K (kcal/mol): -1887.322423778
Atomization energy at 298.15 K (kcal/mol): -1898.5058891761
Atomization enthalpy at 298.15 K (kcal/mol): -1909.767793199
Atomization free energy at 298.15 K (kcal/mol): -1753.607158477