Molecule SMILES: CCC(O)C(OC)C#C
Rotational constants A, B, C (GHz): 1.94318, 1.17559, 0.88447
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1438.382
Zero-point vibrational energy (Hartree): 0.178165
Internal energy at 0 K (Hartree): -424.176068
Internal energy at 298.15 K (Hartree): -424.164889
Enthalpy at 298.15 K (Hartree): -424.163945
Free energy at 298.15 K (Hartree): -424.212786
Heat capacity at 298.15 K (cal/mol K): 39.697
Atomization energy at 0 K (kcal/mol): -1955.46237107
Atomization energy at 298.15 K (kcal/mol): -1967.111448146
Atomization enthalpy at 298.15 K (kcal/mol): -1978.966348174
Atomization free energy at 298.15 K (kcal/mol): -1815.621362911