Molecule SMILES: C#CC#CC1OC2CC12
Rotational constants A, B, C (GHz): 5.49384, 0.7597, 0.72749
Dipole moment mu (Debye): 1.8883
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1525.9657
Zero-point vibrational energy (Hartree): 0.110809
Internal energy at 0 K (Hartree): -383.382061
Internal energy at 298.15 K (Hartree): -383.373965
Enthalpy at 298.15 K (Hartree): -383.373021
Free energy at 298.15 K (Hartree): -383.415263
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1594.9195450121
Atomization energy at 298.15 K (kcal/mol): -1603.1725433801
Atomization enthalpy at 298.15 K (kcal/mol): -1611.469467378
Atomization free energy at 298.15 K (kcal/mol): -1493.241124197