Molecule SMILES: C#CC12OC3C1CCC23
Rotational constants A, B, C (GHz): 2.78239, 1.66525, 1.35256
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 990.7743
Zero-point vibrational energy (Hartree): 0.136322
Internal energy at 0 K (Hartree): -384.601192
Internal energy at 298.15 K (Hartree): -384.594026
Enthalpy at 298.15 K (Hartree): -384.593082
Free energy at 298.15 K (Hartree): -384.632632
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1732.0835997771
Atomization energy at 298.15 K (kcal/mol): -1742.697287003
Atomization enthalpy at 298.15 K (kcal/mol): -1752.180203011
Atomization free energy at 298.15 K (kcal/mol): -1615.928546332