Molecule SMILES: COCC#CC(C)OC
Rotational constants A, B, C (GHz): 4.52807, 0.51807, 0.48411
Dipole moment mu (Debye): 0.9655
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 2340.5739
Zero-point vibrational energy (Hartree): 0.178236
Internal energy at 0 K (Hartree): -424.168149
Internal energy at 298.15 K (Hartree): -424.156581
Enthalpy at 298.15 K (Hartree): -424.155637
Free energy at 298.15 K (Hartree): -424.207177
Heat capacity at 298.15 K (cal/mol K): 38.699
Atomization energy at 0 K (kcal/mol): -1950.4931272991
Atomization energy at 298.15 K (kcal/mol): -1961.8981033741
Atomization enthalpy at 298.15 K (kcal/mol): -1973.753003402
Atomization free energy at 298.15 K (kcal/mol): -1812.1016649301