Molecule SMILES: OCC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.38252, 1.16855, 0.90231
Dipole moment mu (Debye): 2.0386
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1298.5615
Zero-point vibrational energy (Hartree): 0.132683
Internal energy at 0 K (Hartree): -421.782089
Internal energy at 298.15 K (Hartree): -421.772441
Enthalpy at 298.15 K (Hartree): -421.771497
Free energy at 298.15 K (Hartree): -421.8167
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -1708.9222425871
Atomization energy at 298.15 K (kcal/mol): -1717.9778249661
Atomization enthalpy at 298.15 K (kcal/mol): -1727.460740974
Atomization free energy at 298.15 K (kcal/mol): -1594.5009965091