Molecule SMILES: ON=C1CCOC1C#C
Rotational constants A, B, C (GHz): 2.03643, 1.72928, 1.09658
Dipole moment mu (Debye): 1.229
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1105.8137
Zero-point vibrational energy (Hartree): 0.122905
Internal energy at 0 K (Hartree): -437.804571
Internal energy at 298.15 K (Hartree): -437.795997
Enthalpy at 298.15 K (Hartree): -437.795053
Free energy at 298.15 K (Hartree): -437.838046
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1574.425728581
Atomization energy at 298.15 K (kcal/mol): -1583.2660753731
Atomization enthalpy at 298.15 K (kcal/mol): -1592.155995376
Atomization free energy at 298.15 K (kcal/mol): -1465.669006246