Molecule SMILES: CC12OCC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.22373, 1.58543, 1.27309
Dipole moment mu (Debye): 1.6687
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1065.9959
Zero-point vibrational energy (Hartree): 0.132819
Internal energy at 0 K (Hartree): -421.74918
Internal energy at 298.15 K (Hartree): -421.740127
Enthalpy at 298.15 K (Hartree): -421.739183
Free energy at 298.15 K (Hartree): -421.782449
Heat capacity at 298.15 K (cal/mol K): 34.093
Atomization energy at 0 K (kcal/mol): -1688.2715489061
Atomization energy at 298.15 K (kcal/mol): -1697.7004991401
Atomization enthalpy at 298.15 K (kcal/mol): -1707.183415148
Atomization free energy at 298.15 K (kcal/mol): -1573.00818575