Molecule SMILES: C#CC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.99067, 1.38344, 1.13829
Dipole moment mu (Debye): 3.0211
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1016.1816
Zero-point vibrational energy (Hartree): 0.10478
Internal energy at 0 K (Hartree): -382.449584
Internal energy at 298.15 K (Hartree): -382.441994
Enthalpy at 298.15 K (Hartree): -382.44105
Free energy at 298.15 K (Hartree): -382.482069
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1404.4630334041
Atomization energy at 298.15 K (kcal/mol): -1412.143743564
Atomization enthalpy at 298.15 K (kcal/mol): -1419.848299066
Atomization free energy at 298.15 K (kcal/mol): -1311.205783369