Molecule SMILES: CC1(CO1)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.3346, 1.50396, 1.24794
Dipole moment mu (Debye): 2.523
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1080.6934
Zero-point vibrational energy (Hartree): 0.132144
Internal energy at 0 K (Hartree): -421.745993
Internal energy at 298.15 K (Hartree): -421.736936
Enthalpy at 298.15 K (Hartree): -421.735992
Free energy at 298.15 K (Hartree): -421.779716
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1686.2716777231
Atomization energy at 298.15 K (kcal/mol): -1695.698117921
Atomization enthalpy at 298.15 K (kcal/mol): -1705.181033929
Atomization free energy at 298.15 K (kcal/mol): -1571.293203653