Molecule SMILES: CC#CC1C2CC1OC2
Rotational constants A, B, C (GHz): 5.04639, 0.85127, 0.84669
Dipole moment mu (Debye): 1.7887
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1452.0244
Zero-point vibrational energy (Hartree): 0.159796
Internal energy at 0 K (Hartree): -385.843262
Internal energy at 298.15 K (Hartree): -385.834812
Enthalpy at 298.15 K (Hartree): -385.833868
Free energy at 298.15 K (Hartree): -385.878018
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1883.642083493
Atomization energy at 298.15 K (kcal/mol): -1895.2271546511
Atomization enthalpy at 298.15 K (kcal/mol): -1905.896062669
Atomization free energy at 298.15 K (kcal/mol): -1756.1968881201