Molecule SMILES: COC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.3662, 1.59706, 1.20343
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1079.6095
Zero-point vibrational energy (Hartree): 0.133481
Internal energy at 0 K (Hartree): -421.719675
Internal energy at 298.15 K (Hartree): -421.711006
Enthalpy at 298.15 K (Hartree): -421.710062
Free energy at 298.15 K (Hartree): -421.753293
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1669.7568958611
Atomization energy at 298.15 K (kcal/mol): -1679.4268095511
Atomization enthalpy at 298.15 K (kcal/mol): -1688.909725559
Atomization free energy at 298.15 K (kcal/mol): -1554.712533346