Molecule SMILES: C#CCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.01588, 1.02567, 0.89256
Dipole moment mu (Debye): 1.7468
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1308.9582
Zero-point vibrational energy (Hartree): 0.159327
Internal energy at 0 K (Hartree): -385.854722
Internal energy at 298.15 K (Hartree): -385.846383
Enthalpy at 298.15 K (Hartree): -385.845439
Free energy at 298.15 K (Hartree): -385.887994
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1890.833336633
Atomization energy at 298.15 K (kcal/mol): -1902.4880612901
Atomization enthalpy at 298.15 K (kcal/mol): -1913.156969308
Atomization free energy at 298.15 K (kcal/mol): -1762.4569179041