Molecule SMILES: CC#CC1CCC2OC12
Rotational constants A, B, C (GHz): 4.12287, 0.8937, 0.80931
Dipole moment mu (Debye): 1.6179
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1478.2101
Zero-point vibrational energy (Hartree): 0.159246
Internal energy at 0 K (Hartree): -385.864446
Internal energy at 298.15 K (Hartree): -385.855549
Enthalpy at 298.15 K (Hartree): -385.854605
Free energy at 298.15 K (Hartree): -385.899957
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1896.9352341491
Atomization energy at 298.15 K (kcal/mol): -1908.2398087841
Atomization enthalpy at 298.15 K (kcal/mol): -1918.908716802
Atomization free energy at 298.15 K (kcal/mol): -1769.963808071