Molecule SMILES: C#CC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.65769, 1.45901, 1.23924
Dipole moment mu (Debye): 1.3789
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1019.0425
Zero-point vibrational energy (Hartree): 0.136493
Internal energy at 0 K (Hartree): -384.624472
Internal energy at 298.15 K (Hartree): -384.617267
Enthalpy at 298.15 K (Hartree): -384.616323
Free energy at 298.15 K (Hartree): -384.655836
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1746.6920092971
Atomization energy at 298.15 K (kcal/mol): -1757.2812236721
Atomization enthalpy at 298.15 K (kcal/mol): -1766.76413968
Atomization free energy at 298.15 K (kcal/mol): -1630.4892651681