Molecule SMILES: CC#CC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.50204, 0.90467, 0.88557
Dipole moment mu (Debye): 1.7407
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1437.4216
Zero-point vibrational energy (Hartree): 0.157541
Internal energy at 0 K (Hartree): -385.876333
Internal energy at 298.15 K (Hartree): -385.8667
Enthalpy at 298.15 K (Hartree): -385.865756
Free energy at 298.15 K (Hartree): -385.912385
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1904.394433632
Atomization energy at 298.15 K (kcal/mol): -1915.237161643
Atomization enthalpy at 298.15 K (kcal/mol): -1925.906069661
Atomization free energy at 298.15 K (kcal/mol): -1777.762489923