Molecule SMILES: O=CCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.94281, 1.6162, 1.17679
Dipole moment mu (Debye): 2.7994
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 992.8123
Zero-point vibrational energy (Hartree): 0.103312
Internal energy at 0 K (Hartree): -382.484812
Internal energy at 298.15 K (Hartree): -382.476555
Enthalpy at 298.15 K (Hartree): -382.475611
Free energy at 298.15 K (Hartree): -382.518325
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1426.568920456
Atomization energy at 298.15 K (kcal/mol): -1433.8310821131
Atomization enthalpy at 298.15 K (kcal/mol): -1441.535637615
Atomization free energy at 298.15 K (kcal/mol): -1333.9567496731