Molecule SMILES: CCC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 5.91261, 0.66677, 0.64613
Dipole moment mu (Debye): 2.3073
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1787.4889
Zero-point vibrational energy (Hartree): 0.158338
Internal energy at 0 K (Hartree): -385.794534
Internal energy at 298.15 K (Hartree): -385.785688
Enthalpy at 298.15 K (Hartree): -385.784744
Free energy at 298.15 K (Hartree): -385.829621
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1853.0648249411
Atomization energy at 298.15 K (kcal/mol): -1864.4014025351
Atomization enthalpy at 298.15 K (kcal/mol): -1875.070310553
Atomization free energy at 298.15 K (kcal/mol): -1725.827335047