Molecule SMILES: O=CC1(C#C)C2CCN12
Rotational constants A, B, C (GHz): 2.81685, 1.52643, 1.15677
Dipole moment mu (Debye): 1.5484
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1061.0914
Zero-point vibrational energy (Hartree): 0.122163
Internal energy at 0 K (Hartree): -400.664938
Internal energy at 298.15 K (Hartree): -400.656669
Enthalpy at 298.15 K (Hartree): -400.655725
Free energy at 298.15 K (Hartree): -400.697685
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1623.4806171471
Atomization energy at 298.15 K (kcal/mol): -1632.5129816931
Atomization enthalpy at 298.15 K (kcal/mol): -1641.402901696
Atomization free energy at 298.15 K (kcal/mol): -1514.5230919321