Molecule SMILES: O=C1CC(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.52187, 1.26139, 1.05064
Dipole moment mu (Debye): 3.5112
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1118.2972
Zero-point vibrational energy (Hartree): 0.124063
Internal energy at 0 K (Hartree): -400.718764
Internal energy at 298.15 K (Hartree): -400.710913
Enthalpy at 298.15 K (Hartree): -400.709969
Free energy at 298.15 K (Hartree): -400.751598
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1657.2569165811
Atomization energy at 298.15 K (kcal/mol): -1666.551579889
Atomization enthalpy at 298.15 K (kcal/mol): -1675.441499892
Atomization free energy at 298.15 K (kcal/mol): -1548.353984649