Molecule SMILES: OC1CC2OC2C1C#C
Rotational constants A, B, C (GHz): 2.85207, 1.51487, 1.25438
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1031.1331
Zero-point vibrational energy (Hartree): 0.13577
Internal energy at 0 K (Hartree): -421.781715
Internal energy at 298.15 K (Hartree): -421.773866
Enthalpy at 298.15 K (Hartree): -421.772922
Free energy at 298.15 K (Hartree): -421.813872
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1708.6875542211
Atomization energy at 298.15 K (kcal/mol): -1718.872025291
Atomization enthalpy at 298.15 K (kcal/mol): -1728.354941299
Atomization free energy at 298.15 K (kcal/mol): -1592.726401057