Molecule SMILES: OC12CC3C1OC23C#C
Rotational constants A, B, C (GHz): 2.62934, 1.56116, 1.45491
Dipole moment mu (Debye): 2.8696
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 966.9996
Zero-point vibrational energy (Hartree): 0.110198
Internal energy at 0 K (Hartree): -420.493246
Internal energy at 298.15 K (Hartree): -420.485571
Enthalpy at 298.15 K (Hartree): -420.484627
Free energy at 298.15 K (Hartree): -420.525138
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1528.0132804141
Atomization energy at 298.15 K (kcal/mol): -1536.5298325621
Atomization enthalpy at 298.15 K (kcal/mol): -1544.82675656
Atomization free energy at 298.15 K (kcal/mol): -1425.256799137