Molecule SMILES: ON=C1CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.06199, 1.15482, 1.05102
Dipole moment mu (Debye): 1.5194
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1108.1504
Zero-point vibrational energy (Hartree): 0.12483
Internal energy at 0 K (Hartree): -437.781874
Internal energy at 298.15 K (Hartree): -437.774991
Enthalpy at 298.15 K (Hartree): -437.774046
Free energy at 298.15 K (Hartree): -437.813149
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1560.1831568081
Atomization energy at 298.15 K (kcal/mol): -1570.084621319
Atomization enthalpy at 298.15 K (kcal/mol): -1578.973913813
Atomization free energy at 298.15 K (kcal/mol): -1450.045914673