Molecule SMILES: OC(C#C)C1=CCOC1
Rotational constants A, B, C (GHz): 3.23275, 1.10256, 0.86803
Dipole moment mu (Debye): 2.1029
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1299.188
Zero-point vibrational energy (Hartree): 0.134161
Internal energy at 0 K (Hartree): -421.780163
Internal energy at 298.15 K (Hartree): -421.77111
Enthalpy at 298.15 K (Hartree): -421.770165
Free energy at 298.15 K (Hartree): -421.814668
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1707.7136602531
Atomization energy at 298.15 K (kcal/mol): -1717.1426104871
Atomization enthalpy at 298.15 K (kcal/mol): -1726.624898986
Atomization free energy at 298.15 K (kcal/mol): -1593.2258982211