Molecule SMILES: O=C1CC2(OCC12)C#C
Rotational constants A, B, C (GHz): 3.06813, 1.37688, 1.12911
Dipole moment mu (Debye): 1.8736
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1068.3504
Zero-point vibrational energy (Hartree): 0.110332
Internal energy at 0 K (Hartree): -420.569023
Internal energy at 298.15 K (Hartree): -420.561133
Enthalpy at 298.15 K (Hartree): -420.560189
Free energy at 298.15 K (Hartree): -420.60165
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1575.5640299071
Atomization energy at 298.15 K (kcal/mol): -1583.94566762
Atomization enthalpy at 298.15 K (kcal/mol): -1592.242591618
Atomization free energy at 298.15 K (kcal/mol): -1473.268767745