Molecule SMILES: CC(OC=O)C#CCO
Rotational constants A, B, C (GHz): 2.24042, 0.76837, 0.59737
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1806.3255
Zero-point vibrational energy (Hartree): 0.132359
Internal energy at 0 K (Hartree): -458.945707
Internal energy at 298.15 K (Hartree): -458.935136
Enthalpy at 298.15 K (Hartree): -458.934192
Free energy at 298.15 K (Hartree): -458.98422
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -1674.9181573861
Atomization energy at 298.15 K (kcal/mol): -1683.393921449
Atomization enthalpy at 298.15 K (kcal/mol): -1692.876837457
Atomization free energy at 298.15 K (kcal/mol): -1562.689427754