Molecule SMILES: CC1(C#C)C2OCC12O
Rotational constants A, B, C (GHz): 2.6508, 1.50752, 1.20838
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1066.2515
Zero-point vibrational energy (Hartree): 0.132721
Internal energy at 0 K (Hartree): -421.737121
Internal energy at 298.15 K (Hartree): -421.728189
Enthalpy at 298.15 K (Hartree): -421.727245
Free energy at 298.15 K (Hartree): -421.77009
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1680.7044178751
Atomization energy at 298.15 K (kcal/mol): -1690.2092966981
Atomization enthalpy at 298.15 K (kcal/mol): -1699.692212706
Atomization free energy at 298.15 K (kcal/mol): -1565.252802019