Molecule SMILES: COCC#CC1CCC1
Rotational constants A, B, C (GHz): 7.41104, 0.49767, 0.48887
Dipole moment mu (Debye): 1.037
Isotropic polarizability alpha (Bohr^3): 91.69
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 2320.0306
Zero-point vibrational energy (Hartree): 0.181233
Internal energy at 0 K (Hartree): -387.037188
Internal energy at 298.15 K (Hartree): -387.027014
Enthalpy at 298.15 K (Hartree): -387.026069
Free energy at 298.15 K (Hartree): -387.074831
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -2004.9897739131
Atomization energy at 298.15 K (kcal/mol): -2017.2701250431
Atomization enthalpy at 298.15 K (kcal/mol): -2029.124397562
Atomization free energy at 298.15 K (kcal/mol): -1865.9852352511