Molecule SMILES: C#CC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.29716, 1.37046, 1.3092
Dipole moment mu (Debye): 1.8466
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1002.493
Zero-point vibrational energy (Hartree): 0.137051
Internal energy at 0 K (Hartree): -384.60921
Internal energy at 298.15 K (Hartree): -384.602418
Enthalpy at 298.15 K (Hartree): -384.601474
Free energy at 298.15 K (Hartree): -384.640261
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1737.1149669391
Atomization energy at 298.15 K (kcal/mol): -1747.9633425311
Atomization enthalpy at 298.15 K (kcal/mol): -1757.446258539
Atomization free energy at 298.15 K (kcal/mol): -1620.7158124931