Molecule SMILES: CC12OC(C1O)C2C#C
Rotational constants A, B, C (GHz): 2.60004, 1.34256, 1.22122
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1101.2366
Zero-point vibrational energy (Hartree): 0.133435
Internal energy at 0 K (Hartree): -421.729243
Internal energy at 298.15 K (Hartree): -421.720753
Enthalpy at 298.15 K (Hartree): -421.719809
Free energy at 298.15 K (Hartree): -421.761989
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1675.7609019731
Atomization energy at 298.15 K (kcal/mol): -1685.5431397741
Atomization enthalpy at 298.15 K (kcal/mol): -1695.026055782
Atomization free energy at 298.15 K (kcal/mol): -1560.16935161