Molecule SMILES: C#CC1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.57365, 1.0562, 0.96262
Dipole moment mu (Debye): 1.2207
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1224.4432
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -384.616718
Internal energy at 298.15 K (Hartree): -384.608981
Enthalpy at 298.15 K (Hartree): -384.608036
Free energy at 298.15 K (Hartree): -384.649023
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1741.826304511
Atomization energy at 298.15 K (kcal/mol): -1752.0816840981
Atomization enthalpy at 298.15 K (kcal/mol): -1761.563972597
Atomization free energy at 298.15 K (kcal/mol): -1626.2140463511