Molecule SMILES: OC1CCC=C(C1)C#C
Rotational constants A, B, C (GHz): 2.94385, 1.12555, 0.8423
Dipole moment mu (Debye): 0.7965
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1348.3312
Zero-point vibrational energy (Hartree): 0.159164
Internal energy at 0 K (Hartree): -385.88038
Internal energy at 298.15 K (Hartree): -385.871577
Enthalpy at 298.15 K (Hartree): -385.870632
Free energy at 298.15 K (Hartree): -385.91362
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1906.9339625551
Atomization energy at 298.15 K (kcal/mol): -1918.297523036
Atomization enthalpy at 298.15 K (kcal/mol): -1928.965803545
Atomization free energy at 298.15 K (kcal/mol): -1778.537463538