Molecule SMILES: C#CC1C2COC1CO2
Rotational constants A, B, C (GHz): 3.2769, 1.44457, 1.39804
Dipole moment mu (Debye): 0.8177
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 985.7723
Zero-point vibrational energy (Hartree): 0.137218
Internal energy at 0 K (Hartree): -421.786439
Internal energy at 298.15 K (Hartree): -421.779211
Enthalpy at 298.15 K (Hartree): -421.778267
Free energy at 298.15 K (Hartree): -421.817919
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1711.651906737
Atomization energy at 298.15 K (kcal/mol): -1722.226060896
Atomization enthalpy at 298.15 K (kcal/mol): -1731.7089769041
Atomization free energy at 298.15 K (kcal/mol): -1595.2659299801