Molecule SMILES: C#CC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.25774, 1.47596, 1.38758
Dipole moment mu (Debye): 2.4966
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 983.8883
Zero-point vibrational energy (Hartree): 0.137445
Internal energy at 0 K (Hartree): -421.793804
Internal energy at 298.15 K (Hartree): -421.786695
Enthalpy at 298.15 K (Hartree): -421.785751
Free energy at 298.15 K (Hartree): -421.825287
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1716.2735105221
Atomization energy at 298.15 K (kcal/mol): -1726.922338252
Atomization enthalpy at 298.15 K (kcal/mol): -1736.40525426
Atomization free energy at 298.15 K (kcal/mol): -1599.889416292