Molecule SMILES: CC1COCC(=C1)C#C
Rotational constants A, B, C (GHz): 2.91482, 1.17019, 0.87621
Dipole moment mu (Debye): 1.2045
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1331.0207
Zero-point vibrational energy (Hartree): 0.158791
Internal energy at 0 K (Hartree): -385.870567
Internal energy at 298.15 K (Hartree): -385.861745
Enthalpy at 298.15 K (Hartree): -385.8608
Free energy at 298.15 K (Hartree): -385.903888
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1900.776216738
Atomization energy at 298.15 K (kcal/mol): -1912.127854548
Atomization enthalpy at 298.15 K (kcal/mol): -1922.796135057
Atomization free energy at 298.15 K (kcal/mol): -1772.43054595