Molecule SMILES: CCC1(OC1CO)C#C
Rotational constants A, B, C (GHz): 2.55691, 1.05161, 0.84424
Dipole moment mu (Debye): 1.7512
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1412.8818
Zero-point vibrational energy (Hartree): 0.155723
Internal energy at 0 K (Hartree): -422.967732
Internal energy at 298.15 K (Hartree): -422.957507
Enthalpy at 298.15 K (Hartree): -422.956563
Free energy at 298.15 K (Hartree): -423.003379
Heat capacity at 298.15 K (cal/mol K): 36.923
Atomization energy at 0 K (kcal/mol): -1825.0722759601
Atomization energy at 298.15 K (kcal/mol): -1835.5428911341
Atomization enthalpy at 298.15 K (kcal/mol): -1846.211799152
Atomization free energy at 298.15 K (kcal/mol): -1697.930167434