Molecule SMILES: CC#CC1CC1(O)CO
Rotational constants A, B, C (GHz): 4.23541, 0.75961, 0.71118
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1638.6288
Zero-point vibrational energy (Hartree): 0.155869
Internal energy at 0 K (Hartree): -422.984174
Internal energy at 298.15 K (Hartree): -422.973506
Enthalpy at 298.15 K (Hartree): -422.972562
Free energy at 298.15 K (Hartree): -423.02102
Heat capacity at 298.15 K (cal/mol K): 37.377
Atomization energy at 0 K (kcal/mol): -1835.3897789381
Atomization energy at 298.15 K (kcal/mol): -1845.5824076251
Atomization enthalpy at 298.15 K (kcal/mol): -1856.251315643
Atomization free energy at 298.15 K (kcal/mol): -1709.0000537031