Molecule SMILES: CCC(COC)C#C
Rotational constants A, B, C (GHz): 2.89261, 1.18992, 0.88488
Dipole moment mu (Debye): 1.0148
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1343.7674
Zero-point vibrational energy (Hartree): 0.174014
Internal energy at 0 K (Hartree): -348.965791
Internal energy at 298.15 K (Hartree): -348.95571
Enthalpy at 298.15 K (Hartree): -348.954766
Free energy at 298.15 K (Hartree): -349.001002
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -1864.0355647881
Atomization energy at 298.15 K (kcal/mol): -1875.4850940021
Atomization enthalpy at 298.15 K (kcal/mol): -1886.747625534
Atomization free energy at 298.15 K (kcal/mol): -1732.6320426431