Molecule SMILES: CC1(O)CC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.75133, 1.13879, 1.03183
Dipole moment mu (Debye): 1.9744
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1188.7592
Zero-point vibrational energy (Hartree): 0.132195
Internal energy at 0 K (Hartree): -421.752845
Internal energy at 298.15 K (Hartree): -421.743961
Enthalpy at 298.15 K (Hartree): -421.743016
Free energy at 298.15 K (Hartree): -421.785861
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1690.571369391
Atomization energy at 298.15 K (kcal/mol): -1700.106368646
Atomization enthalpy at 298.15 K (kcal/mol): -1709.588657145
Atomization free energy at 298.15 K (kcal/mol): -1575.149246458