Molecule SMILES: CC#CC1(CC1)O
Rotational constants A, B, C (GHz): 5.87259, 1.4271, 1.27718
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 969.1506
Zero-point vibrational energy (Hartree): 0.12287
Internal energy at 0 K (Hartree): -308.476587
Internal energy at 298.15 K (Hartree): -308.468509
Enthalpy at 298.15 K (Hartree): -308.467565
Free energy at 298.15 K (Hartree): -308.509777
Heat capacity at 298.15 K (cal/mol K): 28.414
Atomization energy at 0 K (kcal/mol): -1461.588942728
Atomization energy at 298.15 K (kcal/mol): -1469.85198124
Atomization enthalpy at 298.15 K (kcal/mol): -1478.150160256
Atomization free energy at 298.15 K (kcal/mol): -1364.786266843