Molecule SMILES: OC1C2COC12C#C
Rotational constants A, B, C (GHz): 3.70431, 1.77878, 1.49781
Dipole moment mu (Debye): 1.6502
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 853.5772
Zero-point vibrational energy (Hartree): 0.105736
Internal energy at 0 K (Hartree): -382.450103
Internal energy at 298.15 K (Hartree): -382.442916
Enthalpy at 298.15 K (Hartree): -382.441972
Free energy at 298.15 K (Hartree): -382.481245
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1404.7887105751
Atomization energy at 298.15 K (kcal/mol): -1412.7223068621
Atomization enthalpy at 298.15 K (kcal/mol): -1420.426862364
Atomization free energy at 298.15 K (kcal/mol): -1310.688715953