Molecule SMILES: CC#CC1CC=CCO1
Rotational constants A, B, C (GHz): 4.6632, 0.8249, 0.72334
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1588.7365
Zero-point vibrational energy (Hartree): 0.158704
Internal energy at 0 K (Hartree): -385.869698
Internal energy at 298.15 K (Hartree): -385.860478
Enthalpy at 298.15 K (Hartree): -385.859534
Free energy at 298.15 K (Hartree): -385.905495
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1900.2309114171
Atomization energy at 298.15 K (kcal/mol): -1911.3328006451
Atomization enthalpy at 298.15 K (kcal/mol): -1922.001708663
Atomization free energy at 298.15 K (kcal/mol): -1773.438952913