Molecule SMILES: OCC#CC1OC2CC12
Rotational constants A, B, C (GHz): 5.21892, 0.69138, 0.66139
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1688.0329
Zero-point vibrational energy (Hartree): 0.134643
Internal energy at 0 K (Hartree): -421.735393
Internal energy at 298.15 K (Hartree): -421.72657
Enthalpy at 298.15 K (Hartree): -421.725626
Free energy at 298.15 K (Hartree): -421.770523
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1679.620082323
Atomization energy at 298.15 K (kcal/mol): -1689.1933596271
Atomization enthalpy at 298.15 K (kcal/mol): -1698.676275635
Atomization free energy at 298.15 K (kcal/mol): -1565.5245134161