Molecule SMILES: O=C1CCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.85786, 1.65549, 1.30176
Dipole moment mu (Debye): 4.4431
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1051.6464
Zero-point vibrational energy (Hartree): 0.098381
Internal energy at 0 K (Hartree): -399.525201
Internal energy at 298.15 K (Hartree): -399.516536
Enthalpy at 298.15 K (Hartree): -399.515592
Free energy at 298.15 K (Hartree): -399.559133
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1536.137011928
Atomization energy at 298.15 K (kcal/mol): -1543.143777422
Atomization enthalpy at 298.15 K (kcal/mol): -1550.847705415
Atomization free energy at 298.15 K (kcal/mol): -1441.2940466501