Molecule SMILES: C#CC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.22432, 1.47502, 1.36027
Dipole moment mu (Debye): 1.7183
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 991.3918
Zero-point vibrational energy (Hartree): 0.137617
Internal energy at 0 K (Hartree): -421.79738
Internal energy at 298.15 K (Hartree): -421.790174
Enthalpy at 298.15 K (Hartree): -421.789229
Free energy at 298.15 K (Hartree): -421.829079
Heat capacity at 298.15 K (cal/mol K): 28.598
Atomization energy at 0 K (kcal/mol): -1718.517482706
Atomization energy at 298.15 K (kcal/mol): -1729.1054420631
Atomization enthalpy at 298.15 K (kcal/mol): -1738.587730562
Atomization free energy at 298.15 K (kcal/mol): -1602.2689304201