Molecule SMILES: OC1CC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.43424, 1.19555, 1.02984
Dipole moment mu (Debye): 1.5434
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1163.7566
Zero-point vibrational energy (Hartree): 0.135459
Internal energy at 0 K (Hartree): -421.778484
Internal energy at 298.15 K (Hartree): -421.770325
Enthalpy at 298.15 K (Hartree): -421.76938
Free energy at 298.15 K (Hartree): -421.811296
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1706.6600726421
Atomization energy at 298.15 K (kcal/mol): -1716.6500159221
Atomization enthalpy at 298.15 K (kcal/mol): -1726.132304421
Atomization free energy at 298.15 K (kcal/mol): -1591.1099378731