Molecule SMILES: C#CC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.64226, 1.50787, 1.27206
Dipole moment mu (Debye): 2.0423
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1005.1581
Zero-point vibrational energy (Hartree): 0.136536
Internal energy at 0 K (Hartree): -384.621944
Internal energy at 298.15 K (Hartree): -384.614831
Enthalpy at 298.15 K (Hartree): -384.613887
Free energy at 298.15 K (Hartree): -384.653172
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1745.105666545
Atomization energy at 298.15 K (kcal/mol): -1755.752611748
Atomization enthalpy at 298.15 K (kcal/mol): -1765.235527756
Atomization free energy at 298.15 K (kcal/mol): -1628.817581192