Molecule SMILES: C#CCCC1CC2OC12
Rotational constants A, B, C (GHz): 4.93394, 0.7447, 0.71206
Dipole moment mu (Debye): 2.168
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1592.1782
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -385.815696
Internal energy at 298.15 K (Hartree): -385.80687
Enthalpy at 298.15 K (Hartree): -385.805926
Free energy at 298.15 K (Hartree): -385.849927
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1866.3441703991
Atomization energy at 298.15 K (kcal/mol): -1877.6932981731
Atomization enthalpy at 298.15 K (kcal/mol): -1888.362206191
Atomization free energy at 298.15 K (kcal/mol): -1738.5695328011